[(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate

C18H28O4 — CID 66696465

IUPAC[(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate
SMILESCCCCOC(O)/C=C\[C@@H](C)OC(=O)/C=C/C1=CCCCC1
InChIInChI=1S/C18H28O4/c1-3-4-14-21-17(19)12-10-15(2)22-18(20)13-11-16-8-6-5-7-9-16/h8,10-13,15,17,19H,3-7,9,14H2,1-2H3/b12-10-,13-11+/t15-,17?/m1/s1
InChIKeyWBCSYKZECBNYSR-YIFGCGBLSA-N
MW308.42 g/mol
LogP3.67
Rot. Bonds9

About [(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate

[(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate (PubChem CID 66696465) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is [(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Name[(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate
PubChem CID66696465
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name[(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate
SMILESCCCCOC(O)/C=C\[C@@H](C)OC(=O)/C=C/C1=CCCCC1
InChIInChI=1S/C18H28O4/c1-3-4-14-21-17(19)12-10-15(2)22-18(20)13-11-16-8-6-5-7-9-16/h8,10-13,15,17,19H,3-7,9,14H2,1-2H3/b12-10-,13-11+/t15-,17?/m1/s1
InChIKeyWBCSYKZECBNYSR-YIFGCGBLSA-N
XLogP3.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate with MolForge

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Related Compounds

[(E)-pent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate
CID 20709372
methyl 3-(cyclohexen-1-yl)prop-2-enoate
CID 53425583
tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
CID 11774728
3-[(1E)-cycloocten-1-yl]prop-2-enoic acid
CID 70063613
1-[(1S)-1-butoxy-2-methylpropyl]cyclohexene
CID 7392137
[(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
CID 58630625
5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid
CID 57076071
5-(cyclohexen-1-yl)-3-methylpent-4-en-1-ol
CID 141189091
(Z)-6-(cyclohexen-1-yl)hex-5-en-2-one
CID 15311444
[(E)-2-(cyclohexen-1-yl)ethenyl]-methyl-propan-2-ylphosphane
CID 134985320
1-oct-1-enylcyclopentene
CID 134887291
4-(cyclopenten-1-yl)-1-hydroxybut-3-en-2-one
CID 57172721

Frequently Asked Questions

What is the IUPAC name of [(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate?
The IUPAC name of [(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate (CID 66696465) is [(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for [(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for [(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate is CCCCOC(O)/C=C\[C@@H](C)OC(=O)/C=C/C1=CCCCC1.
What is the InChIKey of [(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate?
The InChIKey is WBCSYKZECBNYSR-YIFGCGBLSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-4-14-21-17(19)12-10-15(2)22-18(20)13-11-16-8-6-5-7-9-16/h8,10-13,15,17,19H,3-7,9,14H2,1-2H3/b12-10-,13-11+/t15-,17?/m1/s1.
What are the key properties of [(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate?
[(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate has a molecular weight of 308.42 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 66696465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).