4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol

C27H30O2 — CID 144734654

IUPAC4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol
SMILESC=C(C)CC(C#CC)c1ccc(OCc2cccc(C3=CCC(O)CC3)c2)cc1
InChIInChI=1S/C27H30O2/c1-4-6-24(17-20(2)3)23-11-15-27(16-12-23)29-19-21-7-5-8-25(18-21)22-9-13-26(28)14-10-22/h5,7-9,11-12,15-16,18,24,26,28H,2,10,13-14,17,19H2,1,3H3
InChIKeyMWVCKOZVQBKWHU-UHFFFAOYSA-N
MW386.54 g/mol
LogP6.27
Rot. Bonds7

About 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol

4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol (PubChem CID 144734654) has the molecular formula C27H30O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol
PubChem CID144734654
Molecular FormulaC27H30O2
Molecular Weight386.54 g/mol
Exact Mass386.22
IUPAC Name4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol
SMILESC=C(C)CC(C#CC)c1ccc(OCc2cccc(C3=CCC(O)CC3)c2)cc1
InChIInChI=1S/C27H30O2/c1-4-6-24(17-20(2)3)23-11-15-27(16-12-23)29-19-21-7-5-8-25(18-21)22-9-13-26(28)14-10-22/h5,7-9,11-12,15-16,18,24,26,28H,2,10,13-14,17,19H2,1,3H3
InChIKeyMWVCKOZVQBKWHU-UHFFFAOYSA-N
XLogP6.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol?
The IUPAC name of 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol (CID 144734654) is 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol.
What is the SMILES notation for 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol?
The canonical SMILES for 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol is C=C(C)CC(C#CC)c1ccc(OCc2cccc(C3=CCC(O)CC3)c2)cc1.
What is the InChIKey of 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol?
The InChIKey is MWVCKOZVQBKWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O2/c1-4-6-24(17-20(2)3)23-11-15-27(16-12-23)29-19-21-7-5-8-25(18-21)22-9-13-26(28)14-10-22/h5,7-9,11-12,15-16,18,24,26,28H,2,10,13-14,17,19H2,1,3H3.
What are the key properties of 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol?
4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol has a molecular weight of 386.54 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 144734654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).