1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol

C11H20O3 — CID 152518175

IUPAC1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol
SMILESC#CCC(C)CC(C)C(O)(OC)OC
InChIInChI=1S/C11H20O3/c1-6-7-9(2)8-10(3)11(12,13-4)14-5/h1,9-10,12H,7-8H2,2-5H3
InChIKeyYGYQSMJBJJAGOM-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.61
Rot. Bonds6

About 1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol

1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol (PubChem CID 152518175) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol.

Molecular Properties

Compound Name1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol
PubChem CID152518175
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol
SMILESC#CCC(C)CC(C)C(O)(OC)OC
InChIInChI=1S/C11H20O3/c1-6-7-9(2)8-10(3)11(12,13-4)14-5/h1,9-10,12H,7-8H2,2-5H3
InChIKeyYGYQSMJBJJAGOM-UHFFFAOYSA-N
XLogP1.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-methyloct-1-en-7-yn-3-ol
CID 170044483
6,8,8-trimethylnon-1-yn-4-ol
CID 115840114
5-methylocta-1,2-dien-7-yne
CID 123251919
tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate
CID 59076133
(2R)-2-amino-1,1-dimethoxypropan-1-ol
CID 54496613
iodo N-(3-methylhex-5-ynyl)carbamate
CID 22123344
5-amino-1-methoxy-3-methyloct-7-yn-4-one
CID 116606609
(2S)-2-methyl-3-tritiophosphanyloxyhex-5-yn-1-ol
CID 58581967
2-(2-methylpent-4-ynoxy)oxane
CID 143125735
2-methylpent-4-ynoic acid;hydrochloride
CID 88647692
(3S)-2-methylhex-5-yn-3-ol
CID 11789160
N-tert-butyl-3-methylhex-5-yn-1-amine
CID 81018738

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol?
The IUPAC name of 1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol (CID 152518175) is 1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol.
What is the SMILES notation for 1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol?
The canonical SMILES for 1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol is C#CCC(C)CC(C)C(O)(OC)OC.
What is the InChIKey of 1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol?
The InChIKey is YGYQSMJBJJAGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-7-9(2)8-10(3)11(12,13-4)14-5/h1,9-10,12H,7-8H2,2-5H3.
What are the key properties of 1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol?
1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol has a molecular weight of 200.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol is sourced from PubChem (CID 152518175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).