[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate

C32H50O3 — CID 67884714

IUPAC[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate
SMILESC=CCCCC1CCC(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCC)cc2)CC1
InChIInChI=1S/C32H50O3/c1-3-5-7-12-26-17-19-29(20-18-26)32(33)35-31-23-21-30(22-24-31)34-25-11-16-28-15-10-9-14-27(28)13-8-6-4-2/h3,21-24,26-29H,1,4-20,25H2,2H3
InChIKeyOPXQFYYPLRZMNY-UHFFFAOYSA-N
MW482.75 g/mol
LogP9.30
Rot. Bonds15

About [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate

[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate (PubChem CID 67884714) has the molecular formula C32H50O3 and a molecular weight of 482.75 g/mol. Its IUPAC name is [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate
PubChem CID67884714
Molecular FormulaC32H50O3
Molecular Weight482.75 g/mol
Exact Mass482.38
IUPAC Name[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate
SMILESC=CCCCC1CCC(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCC)cc2)CC1
InChIInChI=1S/C32H50O3/c1-3-5-7-12-26-17-19-29(20-18-26)32(33)35-31-23-21-30(22-24-31)34-25-11-16-28-15-10-9-14-27(28)13-8-6-4-2/h3,21-24,26-29H,1,4-20,25H2,2H3
InChIKeyOPXQFYYPLRZMNY-UHFFFAOYSA-N
XLogP9.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 101158431
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 135128347
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate
CID 54142855
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate?
The IUPAC name of [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate (CID 67884714) is [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate is C=CCCCC1CCC(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCC)cc2)CC1.
What is the InChIKey of [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate?
The InChIKey is OPXQFYYPLRZMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O3/c1-3-5-7-12-26-17-19-29(20-18-26)32(33)35-31-23-21-30(22-24-31)34-25-11-16-28-15-10-9-14-27(28)13-8-6-4-2/h3,21-24,26-29H,1,4-20,25H2,2H3.
What are the key properties of [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate?
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate has a molecular weight of 482.75 g/mol, XLogP of 9.30, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 67884714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).