6-methylhept-1-ynyl 2-hydroxypropanoate

C11H18O3 — CID 140532508

IUPAC6-methylhept-1-ynyl 2-hydroxypropanoate
SMILESCC(C)CCCC#COC(=O)C(C)O
InChIInChI=1S/C11H18O3/c1-9(2)7-5-4-6-8-14-11(13)10(3)12/h9-10,12H,4-5,7H2,1-3H3
InChIKeyZOUATTSMEYRMQS-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.70
Rot. Bonds4

About 6-methylhept-1-ynyl 2-hydroxypropanoate

6-methylhept-1-ynyl 2-hydroxypropanoate (PubChem CID 140532508) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 6-methylhept-1-ynyl 2-hydroxypropanoate.

Molecular Properties

Compound Name6-methylhept-1-ynyl 2-hydroxypropanoate
PubChem CID140532508
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name6-methylhept-1-ynyl 2-hydroxypropanoate
SMILESCC(C)CCCC#COC(=O)C(C)O
InChIInChI=1S/C11H18O3/c1-9(2)7-5-4-6-8-14-11(13)10(3)12/h9-10,12H,4-5,7H2,1-3H3
InChIKeyZOUATTSMEYRMQS-UHFFFAOYSA-N
XLogP1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methylhex-1-ynyl 2-hydroxypropanoate
CID 140532504
4-methylpent-1-ynyl 2-hydroxypropanoate
CID 140532502
prop-1-ynyl 2-hydroxypropanoate
CID 140532516
bis(4-methylpentyl) oxalate
CID 6420411
methyl 2-methyloct-6-ynoate
CID 102118297
bis(5-methylhexyl) but-2-ynedioate
CID 88925532
bis(14-methylpentadecyl) oxalate
CID 88541014
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
1-bromo-7-methyloct-2-yne
CID 71401055
3-methylbutyl 2-hydroxypropaneperoxoate
CID 91454060
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
1-chloroethyl 2-hydroxypropanoate
CID 151805922

Frequently Asked Questions

What is the IUPAC name of 6-methylhept-1-ynyl 2-hydroxypropanoate?
The IUPAC name of 6-methylhept-1-ynyl 2-hydroxypropanoate (CID 140532508) is 6-methylhept-1-ynyl 2-hydroxypropanoate.
What is the SMILES notation for 6-methylhept-1-ynyl 2-hydroxypropanoate?
The canonical SMILES for 6-methylhept-1-ynyl 2-hydroxypropanoate is CC(C)CCCC#COC(=O)C(C)O.
What is the InChIKey of 6-methylhept-1-ynyl 2-hydroxypropanoate?
The InChIKey is ZOUATTSMEYRMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(2)7-5-4-6-8-14-11(13)10(3)12/h9-10,12H,4-5,7H2,1-3H3.
What are the key properties of 6-methylhept-1-ynyl 2-hydroxypropanoate?
6-methylhept-1-ynyl 2-hydroxypropanoate has a molecular weight of 198.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-1-ynyl 2-hydroxypropanoate is sourced from PubChem (CID 140532508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).