[(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate

C22H34O2 — CID 23252104

IUPAC[(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate
SMILESC=C1CC/C(C(C)C)=C\C=C(/C)CC/C=C(\C)CCC1OC(C)=O
InChIInChI=1S/C22H34O2/c1-16(2)21-13-10-17(3)8-7-9-18(4)11-15-22(24-20(6)23)19(5)12-14-21/h9-10,13,16,22H,5,7-8,11-12,14-15H2,1-4,6H3/b17-10+,18-9+,21-13+
InChIKeyZLJVICOBUWLZNP-JDXXUPDUSA-N
MW330.51 g/mol
LogP6.30
Rot. Bonds2

About [(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate

[(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate (PubChem CID 23252104) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is [(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate.

Molecular Properties

Compound Name[(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate
PubChem CID23252104
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name[(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate
SMILESC=C1CC/C(C(C)C)=C\C=C(/C)CC/C=C(\C)CCC1OC(C)=O
InChIInChI=1S/C22H34O2/c1-16(2)21-13-10-17(3)8-7-9-18(4)11-15-22(24-20(6)23)19(5)12-14-21/h9-10,13,16,22H,5,7-8,11-12,14-15H2,1-4,6H3/b17-10+,18-9+,21-13+
InChIKeyZLJVICOBUWLZNP-JDXXUPDUSA-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'}

Analyze [(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate with MolForge

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Related Compounds

[(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate
CID 138404385
(2R,5E,9Z,11E)-5,9-dimethyl-12-propan-2-yl-2-prop-1-en-2-yl-1-oxacyclotrideca-5,9,11-triene
CID 10979097
(2R,5E,9E,11Z)-5,9-dimethyl-12-propan-2-yl-2-prop-1-en-2-yl-1-oxacyclotrideca-5,9,11-triene
CID 11822345
[(1R,2S,3R,4Z,6E,10E,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate
CID 10573301
[(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate
CID 177410103
2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid
CID 20847477
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 134735458
[(1R,4R,4aS,5R,8R,11Z,12aS)-5-acetyloxy-4-hydroxy-4,11-dimethyl-7-methylidene-1-propan-2-yl-1,2,3,4a,5,6,8,9,10,12a-decahydrobenzo[10]annulen-8-yl] acetate
CID 15119604
(4,10-dimethylidene-7-propan-2-ylcyclodec-5-en-1-yl) acetate
CID 72733755
[(1S,3aR,9S,12aS)-3a,6-dimethyl-10-methylidene-3-oxo-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 162918348

Frequently Asked Questions

What is the IUPAC name of [(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate?
The IUPAC name of [(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate (CID 23252104) is [(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate.
What is the SMILES notation for [(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate?
The canonical SMILES for [(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate is C=C1CC/C(C(C)C)=C\C=C(/C)CC/C=C(\C)CCC1OC(C)=O.
What is the InChIKey of [(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate?
The InChIKey is ZLJVICOBUWLZNP-JDXXUPDUSA-N. The full InChI is InChI=1S/C22H34O2/c1-16(2)21-13-10-17(3)8-7-9-18(4)11-15-22(24-20(6)23)19(5)12-14-21/h9-10,13,16,22H,5,7-8,11-12,14-15H2,1-4,6H3/b17-10+,18-9+,21-13+.
What are the key properties of [(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate?
[(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-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 [(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate is sourced from PubChem (CID 23252104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).