butan-2-yl (E)-hex-4-enoate

C10H18O2 — CID 167677654

IUPACbutan-2-yl (E)-hex-4-enoate
SMILESC/C=C/CCC(=O)OC(C)CC
InChIInChI=1S/C10H18O2/c1-4-6-7-8-10(11)12-9(3)5-2/h4,6,9H,5,7-8H2,1-3H3/b6-4+
InChIKeyVBDGFRQJIVKDET-GQCTYLIASA-N
MW170.25 g/mol
LogP2.68
Rot. Bonds5

About butan-2-yl (E)-hex-4-enoate

butan-2-yl (E)-hex-4-enoate (PubChem CID 167677654) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is butan-2-yl (E)-hex-4-enoate.

Molecular Properties

Compound Namebutan-2-yl (E)-hex-4-enoate
PubChem CID167677654
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namebutan-2-yl (E)-hex-4-enoate
SMILESC/C=C/CCC(=O)OC(C)CC
InChIInChI=1S/C10H18O2/c1-4-6-7-8-10(11)12-9(3)5-2/h4,6,9H,5,7-8H2,1-3H3/b6-4+
InChIKeyVBDGFRQJIVKDET-GQCTYLIASA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl pent-4-enoate
CID 58193499
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
butan-2-yl 4-methylhexanoate
CID 137387388
dibutan-2-yl 3-ethylhexanedioate
CID 593762
butan-2-yl 4-iodopentanoate
CID 146451457
butan-2-yl 4,4-dimethylpentanoate
CID 89192130
butan-2-yl 3-oxopropanoate
CID 91092014
1-hydroxyethyl (Z)-hept-5-enoate
CID 142426639
butan-2-yl 4-methoxybutanoate
CID 134215761

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (E)-hex-4-enoate?
The IUPAC name of butan-2-yl (E)-hex-4-enoate (CID 167677654) is butan-2-yl (E)-hex-4-enoate.
What is the SMILES notation for butan-2-yl (E)-hex-4-enoate?
The canonical SMILES for butan-2-yl (E)-hex-4-enoate is C/C=C/CCC(=O)OC(C)CC.
What is the InChIKey of butan-2-yl (E)-hex-4-enoate?
The InChIKey is VBDGFRQJIVKDET-GQCTYLIASA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-7-8-10(11)12-9(3)5-2/h4,6,9H,5,7-8H2,1-3H3/b6-4+.
What are the key properties of butan-2-yl (E)-hex-4-enoate?
butan-2-yl (E)-hex-4-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (E)-hex-4-enoate is sourced from PubChem (CID 167677654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).