[(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate

C15H24O3 — CID 101002037

IUPAC[(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate
SMILESC=CCCC[C@]1(C)C=C(OC(=O)OC)CC[C@H]1C
InChIInChI=1S/C15H24O3/c1-5-6-7-10-15(3)11-13(9-8-12(15)2)18-14(16)17-4/h5,11-12H,1,6-10H2,2-4H3/t12-,15-/m1/s1
InChIKeyNTEDFZCRYQULKO-IUODEOHRSA-N
MW252.35 g/mol
LogP4.45
Rot. Bonds5

About [(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate

[(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate (PubChem CID 101002037) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate.

Molecular Properties

Compound Name[(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate
PubChem CID101002037
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate
SMILESC=CCCC[C@]1(C)C=C(OC(=O)OC)CC[C@H]1C
InChIInChI=1S/C15H24O3/c1-5-6-7-10-15(3)11-13(9-8-12(15)2)18-14(16)17-4/h5,11-12H,1,6-10H2,2-4H3/t12-,15-/m1/s1
InChIKeyNTEDFZCRYQULKO-IUODEOHRSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate
CID 11218965
[(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate
CID 57205835
(3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde
CID 11186595
1-pent-4-enyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79429426
[3-[tert-butyl(dimethyl)silyl]oxycyclohepten-1-yl] prop-2-enyl carbonate
CID 117070940
methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate
CID 11390720
trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
CID 11651394
3-chloro-1-hept-6-enyl-1-methylcyclopentane
CID 107010557
methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate
CID 10848530
methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 102508650
(4S)-4-methyl-4-pent-4-enylcyclopent-2-en-1-one
CID 42643548
dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4644958

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate?
The IUPAC name of [(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate (CID 101002037) is [(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate.
What is the SMILES notation for [(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate?
The canonical SMILES for [(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate is C=CCCC[C@]1(C)C=C(OC(=O)OC)CC[C@H]1C.
What is the InChIKey of [(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate?
The InChIKey is NTEDFZCRYQULKO-IUODEOHRSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-6-7-10-15(3)11-13(9-8-12(15)2)18-14(16)17-4/h5,11-12H,1,6-10H2,2-4H3/t12-,15-/m1/s1.
What are the key properties of [(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate?
[(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate has a molecular weight of 252.35 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate is sourced from PubChem (CID 101002037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).