4,4-diheptoxybut-3-en-2-one

C18H34O3 — CID 14204953

IUPAC4,4-diheptoxybut-3-en-2-one
SMILESCCCCCCCOC(=CC(C)=O)OCCCCCCC
InChIInChI=1S/C18H34O3/c1-4-6-8-10-12-14-20-18(16-17(3)19)21-15-13-11-9-7-5-2/h16H,4-15H2,1-3H3
InChIKeyXCCRCSVYXLSPMO-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.39
Rot. Bonds15

About 4,4-diheptoxybut-3-en-2-one

4,4-diheptoxybut-3-en-2-one (PubChem CID 14204953) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 4,4-diheptoxybut-3-en-2-one.

Molecular Properties

Compound Name4,4-diheptoxybut-3-en-2-one
PubChem CID14204953
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name4,4-diheptoxybut-3-en-2-one
SMILESCCCCCCCOC(=CC(C)=O)OCCCCCCC
InChIInChI=1S/C18H34O3/c1-4-6-8-10-12-14-20-18(16-17(3)19)21-15-13-11-9-7-5-2/h16H,4-15H2,1-3H3
InChIKeyXCCRCSVYXLSPMO-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979
decyl (Z)-3-aminobut-2-enoate
CID 86741101
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
tetratriacontyl carbonobromidate
CID 174733362
CID 162323537
CID 162323537
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
ditridecyl oxalate
CID 18377796
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395

Frequently Asked Questions

What is the IUPAC name of 4,4-diheptoxybut-3-en-2-one?
The IUPAC name of 4,4-diheptoxybut-3-en-2-one (CID 14204953) is 4,4-diheptoxybut-3-en-2-one.
What is the SMILES notation for 4,4-diheptoxybut-3-en-2-one?
The canonical SMILES for 4,4-diheptoxybut-3-en-2-one is CCCCCCCOC(=CC(C)=O)OCCCCCCC.
What is the InChIKey of 4,4-diheptoxybut-3-en-2-one?
The InChIKey is XCCRCSVYXLSPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-4-6-8-10-12-14-20-18(16-17(3)19)21-15-13-11-9-7-5-2/h16H,4-15H2,1-3H3.
What are the key properties of 4,4-diheptoxybut-3-en-2-one?
4,4-diheptoxybut-3-en-2-one has a molecular weight of 298.47 g/mol, XLogP of 5.39, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diheptoxybut-3-en-2-one is sourced from PubChem (CID 14204953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).