(5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one

C30H42O2 — CID 11133852

IUPAC(5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one
SMILESCCCCCCCc1ccc(-c2ccc(CC3C[C@@H](CCCCCC)OC3=O)cc2)cc1
InChIInChI=1S/C30H42O2/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/h14-21,28-29H,3-13,22-23H2,1-2H3/t28?,29-/m1/s1
InChIKeyBMSKGTMBABRETH-YPJJGMIRSA-N
MW434.66 g/mol
LogP8.31
Rot. Bonds14

About (5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one

(5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one (PubChem CID 11133852) has the molecular formula C30H42O2 and a molecular weight of 434.66 g/mol. Its IUPAC name is (5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one.

Molecular Properties

Compound Name(5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one
PubChem CID11133852
Molecular FormulaC30H42O2
Molecular Weight434.66 g/mol
Exact Mass434.32
IUPAC Name(5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one
SMILESCCCCCCCc1ccc(-c2ccc(CC3C[C@@H](CCCCCC)OC3=O)cc2)cc1
InChIInChI=1S/C30H42O2/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/h14-21,28-29H,3-13,22-23H2,1-2H3/t28?,29-/m1/s1
InChIKeyBMSKGTMBABRETH-YPJJGMIRSA-N
XLogP8.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one
CID 139676422
5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786199
5-[4-(4-octylphenyl)phenyl]-3-pentyloxolan-2-one
CID 19786150
3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one
CID 19786116
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
3-octyl-6-(4-pentylphenyl)oxan-2-one
CID 21247527
(3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one
CID 10993745
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one
CID 3779512
(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
CID 10860874
3-butyl-6-(4-hexylphenyl)oxan-2-one
CID 21247946
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one?
The IUPAC name of (5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one (CID 11133852) is (5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one.
What is the SMILES notation for (5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one?
The canonical SMILES for (5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one is CCCCCCCc1ccc(-c2ccc(CC3C[C@@H](CCCCCC)OC3=O)cc2)cc1.
What is the InChIKey of (5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one?
The InChIKey is BMSKGTMBABRETH-YPJJGMIRSA-N. The full InChI is InChI=1S/C30H42O2/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/h14-21,28-29H,3-13,22-23H2,1-2H3/t28?,29-/m1/s1.
What are the key properties of (5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one?
(5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one has a molecular weight of 434.66 g/mol, XLogP of 8.31, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one is sourced from PubChem (CID 11133852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).