[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate

C28H38O4 — CID 54023445

IUPAC[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
SMILESC=CCCCCCCOc1ccc(C(=O)Oc2ccc(OCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-4-6-7-8-9-10-21-30-25-15-13-24(14-16-25)28(29)32-27-19-17-26(18-20-27)31-22-11-12-23(3)5-2/h4,13-20,23H,1,5-12,21-22H2,2-3H3/t23-/m0/s1
InChIKeyLANHWBBVLVXDIZ-QHCPKHFHSA-N
MW438.61 g/mol
LogP7.63
Rot. Bonds16

About [4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate

[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate (PubChem CID 54023445) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is [4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate.

Molecular Properties

Compound Name[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
PubChem CID54023445
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
SMILESC=CCCCCCCOc1ccc(C(=O)Oc2ccc(OCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-4-6-7-8-9-10-21-30-25-15-13-24(14-16-25)28(29)32-27-19-17-26(18-20-27)31-22-11-12-23(3)5-2/h4,13-20,23H,1,5-12,21-22H2,2-3H3/t23-/m0/s1
InChIKeyLANHWBBVLVXDIZ-QHCPKHFHSA-N
XLogP7.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate
CID 101036368

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate?
The IUPAC name of [4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate (CID 54023445) is [4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate.
What is the SMILES notation for [4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate?
The canonical SMILES for [4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate is C=CCCCCCCOc1ccc(C(=O)Oc2ccc(OCCC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate?
The InChIKey is LANHWBBVLVXDIZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H38O4/c1-4-6-7-8-9-10-21-30-25-15-13-24(14-16-25)28(29)32-27-19-17-26(18-20-27)31-22-11-12-23(3)5-2/h4,13-20,23H,1,5-12,21-22H2,2-3H3/t23-/m0/s1.
What are the key properties of [4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate?
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate has a molecular weight of 438.61 g/mol, XLogP of 7.63, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate is sourced from PubChem (CID 54023445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).