3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate

C23H34O3 — CID 6636822

IUPAC3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate
SMILESCO[C@H](C1CCCCC1)[C@H](C)C=CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C23H34O3/c1-19(23(25-2)21-15-7-4-8-16-21)11-9-17-22(24)26-18-10-14-20-12-5-3-6-13-20/h3,5-6,9,11-13,19,21,23H,4,7-8,10,14-18H2,1-2H3/t19-,23+/m1/s1
InChIKeyWFDPQRQYLWKFNQ-XXBNENTESA-N
MW358.52 g/mol
LogP5.34
Rot. Bonds10

About 3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate

3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate (PubChem CID 6636822) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate.

Molecular Properties

Compound Name3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate
PubChem CID6636822
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate
SMILESCO[C@H](C1CCCCC1)[C@H](C)C=CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C23H34O3/c1-19(23(25-2)21-15-7-4-8-16-21)11-9-17-22(24)26-18-10-14-20-12-5-3-6-13-20/h3,5-6,9,11-13,19,21,23H,4,7-8,10,14-18H2,1-2H3/t19-,23+/m1/s1
InChIKeyWFDPQRQYLWKFNQ-XXBNENTESA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.34
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'}

Analyze 3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate with MolForge

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Related Compounds

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CID 116756419
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CID 16758923
bis(3-phenylpropyl) hexanedioate
CID 59854363
3-phenylpropyl (E)-3-cyclopentylprop-2-enoate
CID 10634969
bis(3-phenylpropyl) decanedioate
CID 91710064
[(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate
CID 143896573
3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240364
4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710137
3-phenylpropyl 2-(1-aminocyclobutyl)acetate
CID 79845366
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid
CID 45052898

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate?
The IUPAC name of 3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate (CID 6636822) is 3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate.
What is the SMILES notation for 3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate?
The canonical SMILES for 3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate is CO[C@H](C1CCCCC1)[C@H](C)C=CCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate?
The InChIKey is WFDPQRQYLWKFNQ-XXBNENTESA-N. The full InChI is InChI=1S/C23H34O3/c1-19(23(25-2)21-15-7-4-8-16-21)11-9-17-22(24)26-18-10-14-20-12-5-3-6-13-20/h3,5-6,9,11-13,19,21,23H,4,7-8,10,14-18H2,1-2H3/t19-,23+/m1/s1.
What are the key properties of 3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate?
3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate has a molecular weight of 358.52 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate is sourced from PubChem (CID 6636822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).