methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate

C23H30O3 — CID 143797316

IUPACmethyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate
SMILESC#CC(CC(=O)OC)c1ccc(OCC2=CC(CCCC)CCC2)cc1
InChIInChI=1S/C23H30O3/c1-4-6-8-18-9-7-10-19(15-18)17-26-22-13-11-21(12-14-22)20(5-2)16-23(24)25-3/h2,11-15,18,20H,4,6-10,16-17H2,1,3H3
InChIKeySBOXFFBVTKSTTH-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.26
Rot. Bonds9

About methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate

methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate (PubChem CID 143797316) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate
PubChem CID143797316
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Namemethyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate
SMILESC#CC(CC(=O)OC)c1ccc(OCC2=CC(CCCC)CCC2)cc1
InChIInChI=1S/C23H30O3/c1-4-6-8-18-9-7-10-19(15-18)17-26-22-13-11-21(12-14-22)20(5-2)16-23(24)25-3/h2,11-15,18,20H,4,6-10,16-17H2,1,3H3
InChIKeySBOXFFBVTKSTTH-UHFFFAOYSA-N
XLogP5.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate
CID 143797261
4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one
CID 143797250
3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid
CID 143797218
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843
methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate
CID 138740484
(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid
CID 70836468
methyl 3-[4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740183
methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
CID 138740324
3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid
CID 70813623
(3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid
CID 42602613
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate?
The IUPAC name of methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate (CID 143797316) is methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate.
What is the SMILES notation for methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate?
The canonical SMILES for methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate is C#CC(CC(=O)OC)c1ccc(OCC2=CC(CCCC)CCC2)cc1.
What is the InChIKey of methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate?
The InChIKey is SBOXFFBVTKSTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-4-6-8-18-9-7-10-19(15-18)17-26-22-13-11-21(12-14-22)20(5-2)16-23(24)25-3/h2,11-15,18,20H,4,6-10,16-17H2,1,3H3.
What are the key properties of methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate?
methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate has a molecular weight of 354.49 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate is sourced from PubChem (CID 143797316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).