(3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol

C18H34O3 — CID 134901929

IUPAC(3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol
SMILESCCCCC#C[C@@H](CCCCC(OC)OC)[C@@H](O)C(C)C
InChIInChI=1S/C18H34O3/c1-6-7-8-9-12-16(18(19)15(2)3)13-10-11-14-17(20-4)21-5/h15-19H,6-8,10-11,13-14H2,1-5H3/t16-,18-/m0/s1
InChIKeyRPHNWKOTYHAGDO-WMZOPIPTSA-N
MW298.47 g/mol
LogP3.99
Rot. Bonds11

About (3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol

(3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol (PubChem CID 134901929) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol
PubChem CID134901929
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol
SMILESCCCCC#C[C@@H](CCCCC(OC)OC)[C@@H](O)C(C)C
InChIInChI=1S/C18H34O3/c1-6-7-8-9-12-16(18(19)15(2)3)13-10-11-14-17(20-4)21-5/h15-19H,6-8,10-11,13-14H2,1-5H3/t16-,18-/m0/s1
InChIKeyRPHNWKOTYHAGDO-WMZOPIPTSA-N
XLogP3.99
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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(3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol
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(3S,4R)-4-hex-1-ynyl-2-methyldodecan-3-ol
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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol?
The IUPAC name of (3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol (CID 134901929) is (3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol.
What is the SMILES notation for (3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol?
The canonical SMILES for (3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol is CCCCC#C[C@@H](CCCCC(OC)OC)[C@@H](O)C(C)C.
What is the InChIKey of (3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol?
The InChIKey is RPHNWKOTYHAGDO-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H34O3/c1-6-7-8-9-12-16(18(19)15(2)3)13-10-11-14-17(20-4)21-5/h15-19H,6-8,10-11,13-14H2,1-5H3/t16-,18-/m0/s1.
What are the key properties of (3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol?
(3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol has a molecular weight of 298.47 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol is sourced from PubChem (CID 134901929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).