3-methyl-1-octoxybutan-2-one

C13H26O2 — CID 79395120

IUPAC3-methyl-1-octoxybutan-2-one
SMILESCCCCCCCCOCC(=O)C(C)C
InChIInChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-11-13(14)12(2)3/h12H,4-11H2,1-3H3
InChIKeyRBKCMUMSJWQPIG-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.59
Rot. Bonds10

About 3-methyl-1-octoxybutan-2-one

3-methyl-1-octoxybutan-2-one (PubChem CID 79395120) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-methyl-1-octoxybutan-2-one.

Molecular Properties

Compound Name3-methyl-1-octoxybutan-2-one
PubChem CID79395120
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-methyl-1-octoxybutan-2-one
SMILESCCCCCCCCOCC(=O)C(C)C
InChIInChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-11-13(14)12(2)3/h12H,4-11H2,1-3H3
InChIKeyRBKCMUMSJWQPIG-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecoxypropan-2-one
CID 15701879
2-pentadecoxyacetic acid
CID 19866534
2-tridecoxyacetamide
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2-nonadecoxyacetic acid
CID 91373626
2-octadecoxyacetic acid
CID 4147678
N-[8-(3-methyl-2-oxobutoxy)octyl]formamide;2-methylpropane
CID 155752051
2-hexoxyethyl 2-methylpropanoate
CID 88618751
2-decoxy-N-(1-hydroxyethyl)acetamide
CID 88812152
2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 58975663
sodium;2-dodecoxyacetic acid;hydride
CID 173155180
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101104501
2-[2-(2-octoxyethoxy)ethoxy]acetamide
CID 57274402

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-octoxybutan-2-one?
The IUPAC name of 3-methyl-1-octoxybutan-2-one (CID 79395120) is 3-methyl-1-octoxybutan-2-one.
What is the SMILES notation for 3-methyl-1-octoxybutan-2-one?
The canonical SMILES for 3-methyl-1-octoxybutan-2-one is CCCCCCCCOCC(=O)C(C)C.
What is the InChIKey of 3-methyl-1-octoxybutan-2-one?
The InChIKey is RBKCMUMSJWQPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-11-13(14)12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of 3-methyl-1-octoxybutan-2-one?
3-methyl-1-octoxybutan-2-one has a molecular weight of 214.35 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-octoxybutan-2-one is sourced from PubChem (CID 79395120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).