butan-2-yl 4-methylhexanoate

C11H22O2 — CID 137387388

IUPACbutan-2-yl 4-methylhexanoate
SMILESCCC(C)CCC(=O)OC(C)CC
InChIInChI=1S/C11H22O2/c1-5-9(3)7-8-11(12)13-10(4)6-2/h9-10H,5-8H2,1-4H3
InChIKeyHZWCRFKBSVWWMI-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.15
Rot. Bonds6

About butan-2-yl 4-methylhexanoate

butan-2-yl 4-methylhexanoate (PubChem CID 137387388) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is butan-2-yl 4-methylhexanoate.

Molecular Properties

Compound Namebutan-2-yl 4-methylhexanoate
PubChem CID137387388
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namebutan-2-yl 4-methylhexanoate
SMILESCCC(C)CCC(=O)OC(C)CC
InChIInChI=1S/C11H22O2/c1-5-9(3)7-8-11(12)13-10(4)6-2/h9-10H,5-8H2,1-4H3
InChIKeyHZWCRFKBSVWWMI-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl 4-iodopentanoate
CID 146451457
dibutan-2-yl (2S)-2-aminopentanedioate
CID 22826603
dibutan-2-yl 3-ethylhexanedioate
CID 593762
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
bromo 4-methylhexanoate
CID 174730777
butan-2-yl 4,4-dimethylpentanoate
CID 89192130
butan-2-yl 2-(dimethylamino)acetate
CID 134215874
butan-2-yl (E)-hex-4-enoate
CID 167677654
butan-2-yl 4-methoxybutanoate
CID 134215761
butan-2-yl pent-4-enoate
CID 58193499

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-methylhexanoate?
The IUPAC name of butan-2-yl 4-methylhexanoate (CID 137387388) is butan-2-yl 4-methylhexanoate.
What is the SMILES notation for butan-2-yl 4-methylhexanoate?
The canonical SMILES for butan-2-yl 4-methylhexanoate is CCC(C)CCC(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 4-methylhexanoate?
The InChIKey is HZWCRFKBSVWWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-5-9(3)7-8-11(12)13-10(4)6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of butan-2-yl 4-methylhexanoate?
butan-2-yl 4-methylhexanoate has a molecular weight of 186.29 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-methylhexanoate is sourced from PubChem (CID 137387388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).