[4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate

C40H60O4 — CID 11169395

IUPAC[4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate
SMILESC=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(=O)/C=C/c3ccc(OC(=O)CCCCCCC/C=C\CCCCCC)cc3)[C@@H]12
InChIInChI=1S/C40H60O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36(41)43-34-25-22-33(23-26-34)24-27-37(42)44-39-35(31(2)3)28-30-40(5)29-19-20-32(4)38(39)40/h11-12,22-27,31,35,38-39H,4,6-10,13-21,28-30H2,1-3,5H3/b12-11-,27-24+/t35-,38+,39-,40+/m0/s1
InChIKeyKUDWENOBBNRHJO-JSFPXVGZSA-N
MW604.92 g/mol
LogP11.20
Rot. Bonds18

About [4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate

[4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate (PubChem CID 11169395) has the molecular formula C40H60O4 and a molecular weight of 604.92 g/mol. Its IUPAC name is [4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name[4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate
PubChem CID11169395
Molecular FormulaC40H60O4
Molecular Weight604.92 g/mol
Exact Mass604.45
IUPAC Name[4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate
SMILESC=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(=O)/C=C/c3ccc(OC(=O)CCCCCCC/C=C\CCCCCC)cc3)[C@@H]12
InChIInChI=1S/C40H60O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36(41)43-34-25-22-33(23-26-34)24-27-37(42)44-39-35(31(2)3)28-30-40(5)29-19-20-32(4)38(39)40/h11-12,22-27,31,35,38-39H,4,6-10,13-21,28-30H2,1-3,5H3/b12-11-,27-24+/t35-,38+,39-,40+/m0/s1
InChIKeyKUDWENOBBNRHJO-JSFPXVGZSA-N
XLogP11.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate with MolForge

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Related Compounds

[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
[4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate
CID 142744179
[4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate
CID 90323608
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
CID 68913486
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 162871617
(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
CID 171463181
ethane;(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-octadec-9-enoate
CID 143766004
[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate
CID 6011290
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 121367034
(4-formylphenyl) hexanoate
CID 3084911
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate?
The IUPAC name of [4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate (CID 11169395) is [4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate.
What is the SMILES notation for [4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate?
The canonical SMILES for [4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate is C=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(=O)/C=C/c3ccc(OC(=O)CCCCCCC/C=C\CCCCCC)cc3)[C@@H]12.
What is the InChIKey of [4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate?
The InChIKey is KUDWENOBBNRHJO-JSFPXVGZSA-N. The full InChI is InChI=1S/C40H60O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36(41)43-34-25-22-33(23-26-34)24-27-37(42)44-39-35(31(2)3)28-30-40(5)29-19-20-32(4)38(39)40/h11-12,22-27,31,35,38-39H,4,6-10,13-21,28-30H2,1-3,5H3/b12-11-,27-24+/t35-,38+,39-,40+/m0/s1.
What are the key properties of [4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate?
[4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate has a molecular weight of 604.92 g/mol, XLogP of 11.20, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 11169395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).