6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol

C22H32O — CID 20743127

IUPAC6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol
SMILESC=CCc1c(C)cccc1C(O)C#CCCC(C)CCCCC
InChIInChI=1S/C22H32O/c1-5-7-8-13-18(3)14-9-10-17-22(23)21-16-11-15-19(4)20(21)12-6-2/h6,11,15-16,18,22-23H,2,5,7-9,12-14H2,1,3-4H3
InChIKeyNLEIAOMBBJYUFN-UHFFFAOYSA-N
MW312.50 g/mol
LogP5.76
Rot. Bonds9

About 6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol

6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol (PubChem CID 20743127) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is 6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol.

Molecular Properties

Compound Name6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol
PubChem CID20743127
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol
SMILESC=CCc1c(C)cccc1C(O)C#CCCC(C)CCCCC
InChIInChI=1S/C22H32O/c1-5-7-8-13-18(3)14-9-10-17-22(23)21-16-11-15-19(4)20(21)12-6-2/h6,11,15-16,18,22-23H,2,5,7-9,12-14H2,1,3-4H3
InChIKeyNLEIAOMBBJYUFN-UHFFFAOYSA-N
XLogP5.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol
CID 137451301
2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene
CID 157251866
(1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol
CID 56640235
(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium
CID 147024301
(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol
CID 11156084
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol
CID 142989068
tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane
CID 59906212
2-(1-hydroxyhept-2-ynyl)phenol
CID 23727446
2-butyl-1-methyl-3-prop-2-enylbenzene
CID 173148760
1-(2,3-dimethylphenyl)octan-1-ol
CID 63900365
8,11,16-trimethylpentacos-12-yne
CID 22223790
1-methyl-2-pentyl-3-propan-2-ylbenzene
CID 173336481

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol?
The IUPAC name of 6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol (CID 20743127) is 6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol.
What is the SMILES notation for 6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol?
The canonical SMILES for 6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol is C=CCc1c(C)cccc1C(O)C#CCCC(C)CCCCC.
What is the InChIKey of 6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol?
The InChIKey is NLEIAOMBBJYUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O/c1-5-7-8-13-18(3)14-9-10-17-22(23)21-16-11-15-19(4)20(21)12-6-2/h6,11,15-16,18,22-23H,2,5,7-9,12-14H2,1,3-4H3.
What are the key properties of 6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol?
6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol has a molecular weight of 312.50 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol is sourced from PubChem (CID 20743127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).