7,8-dimethyl-7-propyltridec-5-yne-4,4-diol

C18H34O2 — CID 151819019

IUPAC7,8-dimethyl-7-propyltridec-5-yne-4,4-diol
SMILESCCCCCC(C)C(C)(C#CC(O)(O)CCC)CCC
InChIInChI=1S/C18H34O2/c1-6-9-10-11-16(4)17(5,12-7-2)14-15-18(19,20)13-8-3/h16,19-20H,6-13H2,1-5H3
InChIKeySCFRGOCZYKGTCU-UHFFFAOYSA-N
MW282.47 g/mol
LogP4.49
Rot. Bonds9

About 7,8-dimethyl-7-propyltridec-5-yne-4,4-diol

7,8-dimethyl-7-propyltridec-5-yne-4,4-diol (PubChem CID 151819019) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 7,8-dimethyl-7-propyltridec-5-yne-4,4-diol.

Molecular Properties

Compound Name7,8-dimethyl-7-propyltridec-5-yne-4,4-diol
PubChem CID151819019
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name7,8-dimethyl-7-propyltridec-5-yne-4,4-diol
SMILESCCCCCC(C)C(C)(C#CC(O)(O)CCC)CCC
InChIInChI=1S/C18H34O2/c1-6-9-10-11-16(4)17(5,12-7-2)14-15-18(19,20)13-8-3/h16,19-20H,6-13H2,1-5H3
InChIKeySCFRGOCZYKGTCU-UHFFFAOYSA-N
XLogP4.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,5,6-Trimethylundec-3-yne-2,2-diol
CID 20837618
Dimethyl dihexyl butynediol
CID 177255804
3,4,4,5-Tetramethyldodec-1-yne-1,3-diol
CID 19033533
3,3,4-Trimethylundec-6-yne-2,2-diol
CID 87063404
5,5,6-Trimethyltridec-3-yne-2,2-diol
CID 87174978
6,7,7-Trimethyloctane-4,4-diol
CID 88317947
2,9-Dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol
CID 102249512
2,5,5,8-Tetramethyl-6-propan-2-ylnonane-4,4-diol
CID 139843549
2,2,3,3,4-Pentamethylcyclohexadecane-1,1-diol
CID 139844944
6,6,7-Triethyldodec-4-yne-3,3-diol
CID 140370120
6-Ethylhexadec-4-yne-3,3-diol
CID 150228987
6-Ethyl-6,7-dimethyldodec-4-yne-3,3-diol
CID 150290989

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-7-propyltridec-5-yne-4,4-diol?
The IUPAC name of 7,8-dimethyl-7-propyltridec-5-yne-4,4-diol (CID 151819019) is 7,8-dimethyl-7-propyltridec-5-yne-4,4-diol.
What is the SMILES notation for 7,8-dimethyl-7-propyltridec-5-yne-4,4-diol?
The canonical SMILES for 7,8-dimethyl-7-propyltridec-5-yne-4,4-diol is CCCCCC(C)C(C)(C#CC(O)(O)CCC)CCC.
What is the InChIKey of 7,8-dimethyl-7-propyltridec-5-yne-4,4-diol?
The InChIKey is SCFRGOCZYKGTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-6-9-10-11-16(4)17(5,12-7-2)14-15-18(19,20)13-8-3/h16,19-20H,6-13H2,1-5H3.
What are the key properties of 7,8-dimethyl-7-propyltridec-5-yne-4,4-diol?
7,8-dimethyl-7-propyltridec-5-yne-4,4-diol has a molecular weight of 282.47 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-7-propyltridec-5-yne-4,4-diol is sourced from PubChem (CID 151819019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).