(E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

C25H40O2 — CID 101269518

IUPAC(E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESCC(C)=CCC[C@]1(C)CC[C@H]2C(C)=CCC[C@@]2(C)[C@H]1CC/C(C)=C/C(=O)O
InChIInChI=1S/C25H40O2/c1-18(2)9-7-14-24(5)16-13-21-20(4)10-8-15-25(21,6)22(24)12-11-19(3)17-23(26)27/h9-10,17,21-22H,7-8,11-16H2,1-6H3,(H,26,27)/b19-17+/t21-,22-,24+,25+/m0/s1
InChIKeyOQQNJVBLPBUXTO-SVZABIGPSA-N
MW372.59 g/mol
LogP7.32
Rot. Bonds7

About (E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

(E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (PubChem CID 101269518) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is (E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID101269518
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name(E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESCC(C)=CCC[C@]1(C)CC[C@H]2C(C)=CCC[C@@]2(C)[C@H]1CC/C(C)=C/C(=O)O
InChIInChI=1S/C25H40O2/c1-18(2)9-7-14-24(5)16-13-21-20(4)10-8-15-25(21,6)22(24)12-11-19(3)17-23(26)27/h9-10,17,21-22H,7-8,11-16H2,1-6H3,(H,26,27)/b19-17+/t21-,22-,24+,25+/m0/s1
InChIKeyOQQNJVBLPBUXTO-SVZABIGPSA-N
XLogP7.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid with MolForge

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Related Compounds

5-[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 85317777
(Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 162977262
(Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 163000717
(E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 177458657
ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol
CID 176716265
(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dien-1-ol
CID 23424854
(Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 162866989
5-(6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoic acid
CID 162991598
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid
CID 15409095
(Z)-5-(2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid
CID 122391231
(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid
CID 139591345

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (CID 101269518) is (E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is CC(C)=CCC[C@]1(C)CC[C@H]2C(C)=CCC[C@@]2(C)[C@H]1CC/C(C)=C/C(=O)O.
What is the InChIKey of (E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The InChIKey is OQQNJVBLPBUXTO-SVZABIGPSA-N. The full InChI is InChI=1S/C25H40O2/c1-18(2)9-7-14-24(5)16-13-21-20(4)10-8-15-25(21,6)22(24)12-11-19(3)17-23(26)27/h9-10,17,21-22H,7-8,11-16H2,1-6H3,(H,26,27)/b19-17+/t21-,22-,24+,25+/m0/s1.
What are the key properties of (E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
(E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid has a molecular weight of 372.59 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 101269518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).