[5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate

C22H36O3 — CID 162948840

IUPAC[5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CCC1=C(C)CCC2C(C)(CO)CCCC12C
InChIInChI=1S/C22H36O3/c1-16(11-14-25-18(3)24)7-9-19-17(2)8-10-20-21(4,15-23)12-6-13-22(19,20)5/h11,20,23H,6-10,12-15H2,1-5H3
InChIKeyMCTLHBSXZUSYKL-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.19
Rot. Bonds6

About [5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate

[5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate (PubChem CID 162948840) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID162948840
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CCC1=C(C)CCC2C(C)(CO)CCCC12C
InChIInChI=1S/C22H36O3/c1-16(11-14-25-18(3)24)7-9-19-17(2)8-10-20-21(4,15-23)12-6-13-22(19,20)5/h11,20,23H,6-10,12-15H2,1-5H3
InChIKeyMCTLHBSXZUSYKL-UHFFFAOYSA-N
XLogP5.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162940864
[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 14633131
(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15720133
[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine
CID 91120791
[3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol
CID 11453490
(2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
CID 163044754
ethyl 5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667498
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
8-[6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene
CID 162998240
(2S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylidenepentane-1,2-diol
CID 162842190
7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine
CID 163170786
(Z)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 162958293

Frequently Asked Questions

What is the IUPAC name of [5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate (CID 162948840) is [5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate is CC(=O)OCC=C(C)CCC1=C(C)CCC2C(C)(CO)CCCC12C.
What is the InChIKey of [5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is MCTLHBSXZUSYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-16(11-14-25-18(3)24)7-9-19-17(2)8-10-20-21(4,15-23)12-6-13-22(19,20)5/h11,20,23H,6-10,12-15H2,1-5H3.
What are the key properties of [5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
[5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 162948840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).