[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate

C32H52O3 — CID 134722462

IUPAC[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
SMILESC=C(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@H]1OC(=O)COC1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C32H52O3/c1-22(2)28-18-16-27(8)19-30(28)34-21-32(33)35-31-20-26(7)14-10-12-24(5)11-9-13-25(6)15-17-29(31)23(3)4/h12-13,20,22,27-31H,3,9-11,14-19,21H2,1-2,4-8H3/b24-12+,25-13+,26-20+/t27-,28+,29+,30?,31-/m1/s1
InChIKeyBUSOZEVHMMWLRH-XURRZXJESA-N
MW484.77 g/mol
LogP8.76
Rot. Bonds6

About [(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate

[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate (PubChem CID 134722462) has the molecular formula C32H52O3 and a molecular weight of 484.77 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] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate.

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] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
PubChem CID134722462
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Name[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
SMILESC=C(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@H]1OC(=O)COC1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C32H52O3/c1-22(2)28-18-16-27(8)19-30(28)34-21-32(33)35-31-20-26(7)14-10-12-24(5)11-9-13-25(6)15-17-29(31)23(3)4/h12-13,20,22,27-31H,3,9-11,14-19,21H2,1-2,4-8H3/b24-12+,25-13+,26-20+/t27-,28+,29+,30?,31-/m1/s1
InChIKeyBUSOZEVHMMWLRH-XURRZXJESA-N
XLogP8.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-methylbut-2-enoate
CID 10544870
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-hex-2-enoxy]acetate
CID 10594844
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate
CID 10594845
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10664645
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(E)-hex-2-enoxy]acetate
CID 10690051
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10735627
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate
CID 10735628
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(Z)-hex-2-enoxy]acetate
CID 10761170
(2E,6E,10E)-1-(2alpha-Isopropyl-5beta-methylcyclohexoxyacetyloxy)-14-isopropenyl-3,7,11-trimethylcyclotetradecatriene
CID 138404326
[(1R,4Z,6S,8Z,12S,13S)-6-acetyloxy-4,8,12-trimethyl-15-methylidene-13-bicyclo[10.2.2]hexadeca-4,8-dienyl] acetate
CID 177534182
(2,5-Dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate
CID 59666328
2-Cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate
CID 123904810

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] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
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] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate (CID 134722462) is [(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate.
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] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
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] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate is C=C(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@H]1OC(=O)COC1C[C@H](C)CC[C@H]1C(C)C.
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] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
The InChIKey is BUSOZEVHMMWLRH-XURRZXJESA-N. The full InChI is InChI=1S/C32H52O3/c1-22(2)28-18-16-27(8)19-30(28)34-21-32(33)35-31-20-26(7)14-10-12-24(5)11-9-13-25(6)15-17-29(31)23(3)4/h12-13,20,22,27-31H,3,9-11,14-19,21H2,1-2,4-8H3/b24-12+,25-13+,26-20+/t27-,28+,29+,30?,31-/m1/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] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate has a molecular weight of 484.77 g/mol, XLogP of 8.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 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] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate is sourced from PubChem (CID 134722462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).