(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol

C40H68O2 — CID 163472628

IUPAC(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
SMILESC/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1.C/C1=C/CC[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/2C20H34O/c2*1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h2*9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b2*15-13+,17-10-,18-9+/t19-,20+;19-,20-/m11/s1
InChIKeyBXUFCEJSZLCVKM-HPXDLFKLSA-N
MW580.98 g/mol
LogP11.63
Rot. Bonds2

About (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol

(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol (PubChem CID 163472628) has the molecular formula C40H68O2 and a molecular weight of 580.98 g/mol. Its IUPAC name is (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol.

Molecular Properties

Compound Name(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
PubChem CID163472628
Molecular FormulaC40H68O2
Molecular Weight580.98 g/mol
Exact Mass580.52
IUPAC Name(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
SMILESC/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1.C/C1=C/CC[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/2C20H34O/c2*1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h2*9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b2*15-13+,17-10-,18-9+/t19-,20+;19-,20-/m11/s1
InChIKeyBXUFCEJSZLCVKM-HPXDLFKLSA-N
XLogP11.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.98
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol with MolForge

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Launch Full Analysis

Related Compounds

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1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 520190
(1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 11148775
1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445
(1S,2E,4R,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 162957245
(1R,7E,11E)-1,11-dimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 177482395
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(1S,2E,4S,7E)-1,7-dimethyl-4-(6-methylhept-5-en-2-yl)cyclodeca-2,7-dien-1-ol
CID 162933798
7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
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(4S,5E,7S)-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-ene-1,4-diol
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[(1R,2R,4E,8R,9E,11S)-2,8-dihydroxy-1,4,8-trimethyl-11-propan-2-ylcyclotrideca-4,9-dien-1-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol?
The IUPAC name of (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol (CID 163472628) is (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol.
What is the SMILES notation for (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol?
The canonical SMILES for (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol is C/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1.C/C1=C/CC[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1.
What is the InChIKey of (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol?
The InChIKey is BXUFCEJSZLCVKM-HPXDLFKLSA-N. The full InChI is InChI=1S/2C20H34O/c2*1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h2*9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b2*15-13+,17-10-,18-9+/t19-,20+;19-,20-/m11/s1.
What are the key properties of (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol?
(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol has a molecular weight of 580.98 g/mol, XLogP of 11.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol is sourced from PubChem (CID 163472628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).