[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate

C30H40O4 — CID 54142855

IUPAC[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate
SMILESC=CCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C30H40O4/c1-3-5-6-22-32-27-16-14-26(15-17-27)30(31)34-29-20-18-28(19-21-29)33-23-7-9-25-12-10-24(8-4-2)11-13-25/h3,14-21,24-25H,1,4-13,22-23H2,2H3
InChIKeyOCHHCVSVARODMJ-UHFFFAOYSA-N
MW464.65 g/mol
LogP8.02
Rot. Bonds14

About [4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate

[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate (PubChem CID 54142855) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is [4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate.

Molecular Properties

Compound Name[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate
PubChem CID54142855
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate
SMILESC=CCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C30H40O4/c1-3-5-6-22-32-27-16-14-26(15-17-27)30(31)34-29-20-18-28(19-21-29)33-23-7-9-25-12-10-24(8-4-2)11-13-25/h3,14-21,24-25H,1,4-13,22-23H2,2H3
InChIKeyOCHHCVSVARODMJ-UHFFFAOYSA-N
XLogP8.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 58.02
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-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
[4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 70399192
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
[4-[2-(4-hept-6-enylcyclohexyl)ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 54202486
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate
CID 59498925
[4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate
CID 143467719

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate?
The IUPAC name of [4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate (CID 54142855) is [4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate.
What is the SMILES notation for [4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate?
The canonical SMILES for [4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate is C=CCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of [4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate?
The InChIKey is OCHHCVSVARODMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O4/c1-3-5-6-22-32-27-16-14-26(15-17-27)30(31)34-29-20-18-28(19-21-29)33-23-7-9-25-12-10-24(8-4-2)11-13-25/h3,14-21,24-25H,1,4-13,22-23H2,2H3.
What are the key properties of [4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate?
[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate has a molecular weight of 464.65 g/mol, XLogP of 8.02, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate is sourced from PubChem (CID 54142855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).