[(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate

C16H24O4 — CID 23246067

IUPAC[(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1/CC=C(C)C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H24O4/c1-11-5-6-13(7-8-18-12(2)17)14(9-11)15-10-19-16(3,4)20-15/h5,7,14-15H,6,8-10H2,1-4H3/b13-7-/t14-,15+/m0/s1
InChIKeyKGCMKVQSFUWKHG-VBUBNCOFSA-N
MW280.36 g/mol
LogP2.98
Rot. Bonds3

About [(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate

[(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate (PubChem CID 23246067) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate
PubChem CID23246067
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1/CC=C(C)C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H24O4/c1-11-5-6-13(7-8-18-12(2)17)14(9-11)15-10-19-16(3,4)20-15/h5,7,14-15H,6,8-10H2,1-4H3/b13-7-/t14-,15+/m0/s1
InChIKeyKGCMKVQSFUWKHG-VBUBNCOFSA-N
XLogP2.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate
CID 11447820
[(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate
CID 102386260
{(1s,2z,4s,5r,9r,11s,12s)-1,11-Bisacetoxy-5,12-dimethyl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,6,13-trien-2-yl}methyl acetate
CID 129757529
{(1r,2z,4s,5r,9r,11s,12s)-11-Acetoxy-5,12-dimethyl-1-methoxy-15-oxatricyclo[10,2,1,0 4,9]-pentadeca-2,6,13-trien-2-yl}methyl acetate
CID 129757707
Ethyl 3-methyl-6-(1,1-ethylenedioxyethyl)-2,4,9-decatrienoate
CID 129804585
7,8-Dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 131852235
[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842719
[(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate
CID 134942019
[3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135015335
[(5R,7R)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135017518
[3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135024642
[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135040408

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate?
The IUPAC name of [(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate (CID 23246067) is [(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate.
What is the SMILES notation for [(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate?
The canonical SMILES for [(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate is CC(=O)OC/C=C1/CC=C(C)C[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate?
The InChIKey is KGCMKVQSFUWKHG-VBUBNCOFSA-N. The full InChI is InChI=1S/C16H24O4/c1-11-5-6-13(7-8-18-12(2)17)14(9-11)15-10-19-16(3,4)20-15/h5,7,14-15H,6,8-10H2,1-4H3/b13-7-/t14-,15+/m0/s1.
What are the key properties of [(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate?
[(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate has a molecular weight of 280.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate is sourced from PubChem (CID 23246067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).