(1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene

C21H34O — CID 134765992

IUPAC(1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene
SMILESCO[C@H]1C=C(C)CC[C@@H](C(C)C)/C=C/C(C)=C\C/C=C(\C)C1
InChIInChI=1S/C21H34O/c1-16(2)20-12-10-17(3)8-7-9-18(4)14-21(22-6)15-19(5)11-13-20/h8-10,12,15-16,20-21H,7,11,13-14H2,1-6H3/b12-10+,17-8-,18-9+,19-15?/t20-,21+/m0/s1
InChIKeySBUSWOSYOAFPAG-IUEQZYSKSA-N
MW302.50 g/mol
LogP6.24
Rot. Bonds2

About (1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene

(1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene (PubChem CID 134765992) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene.

Molecular Properties

Compound Name(1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene
PubChem CID134765992
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name(1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene
SMILESCO[C@H]1C=C(C)CC[C@@H](C(C)C)/C=C/C(C)=C\C/C=C(\C)C1
InChIInChI=1S/C21H34O/c1-16(2)20-12-10-17(3)8-7-9-18(4)14-21(22-6)15-19(5)11-13-20/h8-10,12,15-16,20-21H,7,11,13-14H2,1-6H3/b12-10+,17-8-,18-9+,19-15?/t20-,21+/m0/s1
InChIKeySBUSWOSYOAFPAG-IUEQZYSKSA-N
XLogP6.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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10-Hydroxycembrene
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(1S,2E,4E,7E,10R,11E)-10Hydroxycembra-2,4,7,11-tetraene
CID 162534002
6-Methoxy-1-methyl-4-propan-2-ylcyclohexene
CID 564572
(1E,6E)-11-methoxy-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene
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2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene
CID 163676731
(3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143772417
(3Z,7Z,11E)-2-butoxy-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143772668
(6S)-3-ethyl-6-methyl-7-methylidene-5-prop-2-enoxynon-3-ene
CID 134838266
(2R,3R)-2-butyl-3-[(2Z,4Z)-6-[(2R,3R)-2-butyl-3,6-dihydro-2H-pyran-3-yl]hexa-2,4-dienyl]-3,6-dihydro-2H-pyran
CID 134864868
(2R,3R)-2-butyl-3-[(2Z)-penta-2,4-dienyl]-3,6-dihydro-2H-pyran
CID 135036678
(5S)-5-[(E,2R)-7-methoxy-6-methylhept-5-en-2-yl]-2-methylcyclohexa-1,3-diene
CID 178340132

Frequently Asked Questions

What is the IUPAC name of (1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene?
The IUPAC name of (1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene (CID 134765992) is (1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene.
What is the SMILES notation for (1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene?
The canonical SMILES for (1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene is CO[C@H]1C=C(C)CC[C@@H](C(C)C)/C=C/C(C)=C\C/C=C(\C)C1.
What is the InChIKey of (1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene?
The InChIKey is SBUSWOSYOAFPAG-IUEQZYSKSA-N. The full InChI is InChI=1S/C21H34O/c1-16(2)20-12-10-17(3)8-7-9-18(4)14-21(22-6)15-19(5)11-13-20/h8-10,12,15-16,20-21H,7,11,13-14H2,1-6H3/b12-10+,17-8-,18-9+,19-15?/t20-,21+/m0/s1.
What are the key properties of (1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene?
(1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene has a molecular weight of 302.50 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,6E,9R,14S)-9-methoxy-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene is sourced from PubChem (CID 134765992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).