(3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one

C30H40O2 — CID 10993745

IUPAC(3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one
SMILESCCCCCCCc1ccc(-c2ccc(/C=C3\C[C@@H](CCCCCC)OC3=O)cc2)cc1
InChIInChI=1S/C30H40O2/c1-3-5-7-9-10-12-24-14-18-26(19-15-24)27-20-16-25(17-21-27)22-28-23-29(32-30(28)31)13-11-8-6-4-2/h14-22,29H,3-13,23H2,1-2H3/b28-22+/t29-/m1/s1
InChIKeyJOPNKLYEWPAECU-OLGWKDBVSA-N
MW432.65 g/mol
LogP8.54
Rot. Bonds13

About (3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one

(3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one (PubChem CID 10993745) has the molecular formula C30H40O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is (3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one.

Molecular Properties

Compound Name(3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one
PubChem CID10993745
Molecular FormulaC30H40O2
Molecular Weight432.65 g/mol
Exact Mass432.30
IUPAC Name(3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one
SMILESCCCCCCCc1ccc(-c2ccc(/C=C3\C[C@@H](CCCCCC)OC3=O)cc2)cc1
InChIInChI=1S/C30H40O2/c1-3-5-7-9-10-12-24-14-18-26(19-15-24)27-20-16-25(17-21-27)22-28-23-29(32-30(28)31)13-11-8-6-4-2/h14-22,29H,3-13,23H2,1-2H3/b28-22+/t29-/m1/s1
InChIKeyJOPNKLYEWPAECU-OLGWKDBVSA-N
XLogP8.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one
CID 98152673
5-hexyl-3-(hydroxymethylidene)oxolan-2-one
CID 71385518
(5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one
CID 11133852
2-[(4-hexylphenyl)methylidene]cyclohexan-1-one
CID 68643084
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-dodecyloxetan-2-one
CID 90110174
5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786199
5-[4-(4-octylphenyl)phenyl]-3-pentyloxolan-2-one
CID 19786150
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
(NZ)-N-[[4-(4-octylphenyl)phenyl]methylidene]hydroxylamine
CID 6139858
1-pentadecyl-4-phenylbenzene
CID 57166115

Frequently Asked Questions

What is the IUPAC name of (3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one?
The IUPAC name of (3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one (CID 10993745) is (3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one.
What is the SMILES notation for (3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one?
The canonical SMILES for (3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one is CCCCCCCc1ccc(-c2ccc(/C=C3\C[C@@H](CCCCCC)OC3=O)cc2)cc1.
What is the InChIKey of (3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one?
The InChIKey is JOPNKLYEWPAECU-OLGWKDBVSA-N. The full InChI is InChI=1S/C30H40O2/c1-3-5-7-9-10-12-24-14-18-26(19-15-24)27-20-16-25(17-21-27)22-28-23-29(32-30(28)31)13-11-8-6-4-2/h14-22,29H,3-13,23H2,1-2H3/b28-22+/t29-/m1/s1.
What are the key properties of (3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one?
(3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one has a molecular weight of 432.65 g/mol, XLogP of 8.54, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one is sourced from PubChem (CID 10993745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).