[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate

C22H34O2 — CID 14217930

IUPAC[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
SMILESC=C(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@H]1OC(C)=O
InChIInChI=1S/C22H34O2/c1-16(2)21-14-13-18(4)11-7-9-17(3)10-8-12-19(5)15-22(21)24-20(6)23/h10-11,15,21-22H,1,7-9,12-14H2,2-6H3/b17-10+,18-11+,19-15+/t21-,22+/m0/s1
InChIKeyUQRKPAHSYAVOHS-IPWMKVJTSA-N
MW330.51 g/mol
LogP6.30
Rot. Bonds2

About [(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate

[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate (PubChem CID 14217930) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is [(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
PubChem CID14217930
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
SMILESC=C(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@H]1OC(C)=O
InChIInChI=1S/C22H34O2/c1-16(2)21-14-13-18(4)11-7-9-17(3)10-8-12-19(5)15-22(21)24-20(6)23/h10-11,15,21-22H,1,7-9,12-14H2,2-6H3/b17-10+,18-11+,19-15+/t21-,22+/m0/s1
InChIKeyUQRKPAHSYAVOHS-IPWMKVJTSA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate?
The IUPAC name of [(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate (CID 14217930) is [(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate.
What is the SMILES notation for [(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate?
The canonical SMILES for [(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate is C=C(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate?
The InChIKey is UQRKPAHSYAVOHS-IPWMKVJTSA-N. The full InChI is InChI=1S/C22H34O2/c1-16(2)21-14-13-18(4)11-7-9-17(3)10-8-12-19(5)15-22(21)24-20(6)23/h10-11,15,21-22H,1,7-9,12-14H2,2-6H3/b17-10+,18-11+,19-15+/t21-,22+/m0/s1.
What are the key properties of [(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate?
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate has a molecular weight of 330.51 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate is sourced from PubChem (CID 14217930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).