[4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate

C36H44O4 — CID 59499102

IUPAC[4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate
SMILESC=C1CCC(c2ccc(C(=O)Oc3ccc(OCCCOc4ccc(CCCCCCC)cc4)cc3)cc2)CC1
InChIInChI=1S/C36H44O4/c1-3-4-5-6-7-9-29-12-20-33(21-13-29)38-26-8-27-39-34-22-24-35(25-23-34)40-36(37)32-18-16-31(17-19-32)30-14-10-28(2)11-15-30/h12-13,16-25,30H,2-11,14-15,26-27H2,1H3
InChIKeyLGCFSZWVFYBAPQ-UHFFFAOYSA-N
MW540.74 g/mol
LogP9.48
Rot. Bonds15

About [4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate

[4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate (PubChem CID 59499102) has the molecular formula C36H44O4 and a molecular weight of 540.74 g/mol. Its IUPAC name is [4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate.

Molecular Properties

Compound Name[4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate
PubChem CID59499102
Molecular FormulaC36H44O4
Molecular Weight540.74 g/mol
Exact Mass540.32
IUPAC Name[4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate
SMILESC=C1CCC(c2ccc(C(=O)Oc3ccc(OCCCOc4ccc(CCCCCCC)cc4)cc3)cc2)CC1
InChIInChI=1S/C36H44O4/c1-3-4-5-6-7-9-29-12-20-33(21-13-29)38-26-8-27-39-34-22-24-35(25-23-34)40-36(37)32-18-16-31(17-19-32)30-14-10-28(2)11-15-30/h12-13,16-25,30H,2-11,14-15,26-27H2,1H3
InChIKeyLGCFSZWVFYBAPQ-UHFFFAOYSA-N
XLogP9.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 59.48
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'}

Analyze [4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate with MolForge

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Related Compounds

(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884749
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate?
The IUPAC name of [4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate (CID 59499102) is [4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate.
What is the SMILES notation for [4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate?
The canonical SMILES for [4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate is C=C1CCC(c2ccc(C(=O)Oc3ccc(OCCCOc4ccc(CCCCCCC)cc4)cc3)cc2)CC1.
What is the InChIKey of [4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate?
The InChIKey is LGCFSZWVFYBAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O4/c1-3-4-5-6-7-9-29-12-20-33(21-13-29)38-26-8-27-39-34-22-24-35(25-23-34)40-36(37)32-18-16-31(17-19-32)30-14-10-28(2)11-15-30/h12-13,16-25,30H,2-11,14-15,26-27H2,1H3.
What are the key properties of [4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate?
[4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate has a molecular weight of 540.74 g/mol, XLogP of 9.48, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate is sourced from PubChem (CID 59499102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).