6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one

C15H23ClO4 — CID 158653492

IUPAC6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one
SMILESC=CC(=O)CCCOC(CCCl)OCCCC(=O)C=C
InChIInChI=1S/C15H23ClO4/c1-3-13(17)7-5-11-19-15(9-10-16)20-12-6-8-14(18)4-2/h3-4,15H,1-2,5-12H2
InChIKeyHDQVGORMIFZLJE-UHFFFAOYSA-N
MW302.80 g/mol
LogP3.05
Rot. Bonds14

About 6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one

6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one (PubChem CID 158653492) has the molecular formula C15H23ClO4 and a molecular weight of 302.80 g/mol. Its IUPAC name is 6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one.

Molecular Properties

Compound Name6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one
PubChem CID158653492
Molecular FormulaC15H23ClO4
Molecular Weight302.80 g/mol
Exact Mass302.13
IUPAC Name6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one
SMILESC=CC(=O)CCCOC(CCCl)OCCCC(=O)C=C
InChIInChI=1S/C15H23ClO4/c1-3-13(17)7-5-11-19-15(9-10-16)20-12-6-8-14(18)4-2/h3-4,15H,1-2,5-12H2
InChIKeyHDQVGORMIFZLJE-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(2-oxobut-3-enoxy)hex-1-en-3-one
CID 147998253
4,4-bis(2-methoxyethoxy)butyl prop-2-enoate
CID 87318411
4-propan-2-yloxy-N-[4-(prop-2-enoylamino)butyl]butanamide
CID 88906866
6-[1-hydroxypropyl(dipropoxy)silyl]oxyhex-1-en-3-one
CID 140528250
2-(3-oxopent-4-enyl)propanedioic acid
CID 139725128
11-oxotridec-12-enoic acid
CID 3032036
2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid
CID 69250911
undeca-1,10-dien-3-one
CID 152625957
3-oxopent-4-enyl formate
CID 21299965
deca-1,9-dien-3-one
CID 21443589
1-propan-2-yloxybut-3-en-2-one
CID 105110955
nonadec-1-en-3-one
CID 3326465

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one?
The IUPAC name of 6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one (CID 158653492) is 6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one.
What is the SMILES notation for 6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one?
The canonical SMILES for 6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one is C=CC(=O)CCCOC(CCCl)OCCCC(=O)C=C.
What is the InChIKey of 6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one?
The InChIKey is HDQVGORMIFZLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO4/c1-3-13(17)7-5-11-19-15(9-10-16)20-12-6-8-14(18)4-2/h3-4,15H,1-2,5-12H2.
What are the key properties of 6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one?
6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one has a molecular weight of 302.80 g/mol, XLogP of 3.05, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one is sourced from PubChem (CID 158653492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).