methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate

C21H34O2 — CID 10881698

IUPACmethyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate
SMILESC=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C=C(\C)C(=O)OC
InChIInChI=1S/C21H34O2/c1-15-11-12-18-20(3,4)13-8-14-21(18,5)17(15)10-7-9-16(2)19(22)23-6/h9,17-18H,1,7-8,10-14H2,2-6H3/b16-9+/t17-,18-,21+/m1/s1
InChIKeyUWVLHNGDWNAVSX-JKTLFETLSA-N
MW318.50 g/mol
LogP5.68
Rot. Bonds4

About methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate

methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate (PubChem CID 10881698) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate
PubChem CID10881698
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namemethyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate
SMILESC=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C=C(\C)C(=O)OC
InChIInChI=1S/C21H34O2/c1-15-11-12-18-20(3,4)13-8-14-21(18,5)17(15)10-7-9-16(2)19(22)23-6/h9,17-18H,1,7-8,10-14H2,2-6H3/b16-9+/t17-,18-,21+/m1/s1
InChIKeyUWVLHNGDWNAVSX-JKTLFETLSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate with MolForge

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Related Compounds

methyl (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162973414
(E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 10469492
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625
(E)-6-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N,N,4-trimethylhex-3-enamide
CID 102482385
(NZ)-N-[(Z)-8-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-6-methyloct-5-en-2-ylidene]hydroxylamine
CID 7075053
[(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate
CID 155469302
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245
[(E)-5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-phosphanylphosphane
CID 134235566
methyl (1S,4aR,5S,8aR)-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162968071
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410
(E)-4-[(8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(hydroxymethyl)but-2-enoic acid
CID 164767548

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate?
The IUPAC name of methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate (CID 10881698) is methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate?
The canonical SMILES for methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate is C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate?
The InChIKey is UWVLHNGDWNAVSX-JKTLFETLSA-N. The full InChI is InChI=1S/C21H34O2/c1-15-11-12-18-20(3,4)13-8-14-21(18,5)17(15)10-7-9-16(2)19(22)23-6/h9,17-18H,1,7-8,10-14H2,2-6H3/b16-9+/t17-,18-,21+/m1/s1.
What are the key properties of methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate?
methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate has a molecular weight of 318.50 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate is sourced from PubChem (CID 10881698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).