(4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate

C29H42O5 — CID 70385122

IUPAC(4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate
SMILESCCCCCCCOc1ccc(OC(=O)[C@H](C)Oc2ccc(OCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C29H42O5/c1-5-7-8-9-10-21-31-25-15-19-28(20-16-25)34-29(30)24(4)33-27-17-13-26(14-18-27)32-22-11-12-23(3)6-2/h13-20,23-24H,5-12,21-22H2,1-4H3/t23-,24-/m0/s1
InChIKeyUHRIJQISEXBPCL-ZEQRLZLVSA-N
MW470.65 g/mol
LogP7.61
Rot. Bonds17

About (4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate

(4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate (PubChem CID 70385122) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is (4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate.

Molecular Properties

Compound Name(4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate
PubChem CID70385122
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name(4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate
SMILESCCCCCCCOc1ccc(OC(=O)[C@H](C)Oc2ccc(OCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C29H42O5/c1-5-7-8-9-10-21-31-25-15-19-28(20-16-25)34-29(30)24(4)33-27-17-13-26(14-18-27)32-22-11-12-23(3)6-2/h13-20,23-24H,5-12,21-22H2,1-4H3/t23-,24-/m0/s1
InChIKeyUHRIJQISEXBPCL-ZEQRLZLVSA-N
XLogP7.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 54465545
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate
CID 57046467
[4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate
CID 162086400
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate
CID 102214569

Frequently Asked Questions

What is the IUPAC name of (4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate?
The IUPAC name of (4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate (CID 70385122) is (4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate.
What is the SMILES notation for (4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate?
The canonical SMILES for (4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate is CCCCCCCOc1ccc(OC(=O)[C@H](C)Oc2ccc(OCCC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of (4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate?
The InChIKey is UHRIJQISEXBPCL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H42O5/c1-5-7-8-9-10-21-31-25-15-19-28(20-16-25)34-29(30)24(4)33-27-17-13-26(14-18-27)32-22-11-12-23(3)6-2/h13-20,23-24H,5-12,21-22H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of (4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate?
(4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate has a molecular weight of 470.65 g/mol, XLogP of 7.61, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate is sourced from PubChem (CID 70385122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).