1-(3-henicosoxyphenyl)ethanone

C29H50O2 — CID 23127401

IUPAC1-(3-henicosoxyphenyl)ethanone
SMILESCCCCCCCCCCCCCCCCCCCCCOc1cccc(C(C)=O)c1
InChIInChI=1S/C29H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-29-24-22-23-28(26-29)27(2)30/h22-24,26H,3-21,25H2,1-2H3
InChIKeyLJIGXRPTTRJEOZ-UHFFFAOYSA-N
MW430.72 g/mol
LogP9.70
Rot. Bonds22

About 1-(3-henicosoxyphenyl)ethanone

1-(3-henicosoxyphenyl)ethanone (PubChem CID 23127401) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 1-(3-henicosoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-henicosoxyphenyl)ethanone
PubChem CID23127401
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name1-(3-henicosoxyphenyl)ethanone
SMILESCCCCCCCCCCCCCCCCCCCCCOc1cccc(C(C)=O)c1
InChIInChI=1S/C29H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-29-24-22-23-28(26-29)27(2)30/h22-24,26H,3-21,25H2,1-2H3
InChIKeyLJIGXRPTTRJEOZ-UHFFFAOYSA-N
XLogP9.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 59.70
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

1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-tetradecoxybenzoate
CID 168826216
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
methyl 3-octoxybenzoate
CID 72706029
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
3-hexoxybenzohydrazide
CID 54793158
3-heptoxybenzohydrazide
CID 54793165
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
3-pentoxybenzohydrazide
CID 54793157
N-[1-(3-decoxyphenyl)ethylidene]hydroxylamine
CID 76999592

Frequently Asked Questions

What is the IUPAC name of 1-(3-henicosoxyphenyl)ethanone?
The IUPAC name of 1-(3-henicosoxyphenyl)ethanone (CID 23127401) is 1-(3-henicosoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-henicosoxyphenyl)ethanone?
The canonical SMILES for 1-(3-henicosoxyphenyl)ethanone is CCCCCCCCCCCCCCCCCCCCCOc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-henicosoxyphenyl)ethanone?
The InChIKey is LJIGXRPTTRJEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-29-24-22-23-28(26-29)27(2)30/h22-24,26H,3-21,25H2,1-2H3.
What are the key properties of 1-(3-henicosoxyphenyl)ethanone?
1-(3-henicosoxyphenyl)ethanone has a molecular weight of 430.72 g/mol, XLogP of 9.70, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-henicosoxyphenyl)ethanone is sourced from PubChem (CID 23127401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).