2-[(2S)-octan-2-yl]oxybenzoyl chloride

C15H21ClO2 — CID 57274426

IUPAC2-[(2S)-octan-2-yl]oxybenzoyl chloride
SMILESCCCCCC[C@H](C)Oc1ccccc1C(=O)Cl
InChIInChI=1S/C15H21ClO2/c1-3-4-5-6-9-12(2)18-14-11-8-7-10-13(14)15(16)17/h7-8,10-12H,3-6,9H2,1-2H3/t12-/m0/s1
InChIKeyNHIVRQJDXGTWCN-LBPRGKRZSA-N
MW268.78 g/mol
LogP4.80
Rot. Bonds8

About 2-[(2S)-octan-2-yl]oxybenzoyl chloride

2-[(2S)-octan-2-yl]oxybenzoyl chloride (PubChem CID 57274426) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 2-[(2S)-octan-2-yl]oxybenzoyl chloride.

Molecular Properties

Compound Name2-[(2S)-octan-2-yl]oxybenzoyl chloride
PubChem CID57274426
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name2-[(2S)-octan-2-yl]oxybenzoyl chloride
SMILESCCCCCC[C@H](C)Oc1ccccc1C(=O)Cl
InChIInChI=1S/C15H21ClO2/c1-3-4-5-6-9-12(2)18-14-11-8-7-10-13(14)15(16)17/h7-8,10-12H,3-6,9H2,1-2H3/t12-/m0/s1
InChIKeyNHIVRQJDXGTWCN-LBPRGKRZSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octan-2-yloxybenzoyl chloride
CID 76502840
2-(1-chlorohexoxy)benzoyl chloride
CID 87921380
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate
CID 175055883
2-butan-2-yloxybenzoyl chloride
CID 134306055
1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene
CID 142728021
1-(2-heptan-2-yloxyphenyl)prop-2-yn-1-one
CID 89332847
2-propan-2-yloxybenzoyl chloride
CID 15921914
2-[(2S)-octan-2-yl]oxybenzaldehyde
CID 36690507
2-tetradecan-5-yloxybenzoic acid
CID 54162173
1-fluoro-2-[(2R)-heptan-2-yl]oxybenzene
CID 14766294
1-(difluoromethyl)-2-undecan-2-yloxybenzene
CID 150271588

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-octan-2-yl]oxybenzoyl chloride?
The IUPAC name of 2-[(2S)-octan-2-yl]oxybenzoyl chloride (CID 57274426) is 2-[(2S)-octan-2-yl]oxybenzoyl chloride.
What is the SMILES notation for 2-[(2S)-octan-2-yl]oxybenzoyl chloride?
The canonical SMILES for 2-[(2S)-octan-2-yl]oxybenzoyl chloride is CCCCCC[C@H](C)Oc1ccccc1C(=O)Cl.
What is the InChIKey of 2-[(2S)-octan-2-yl]oxybenzoyl chloride?
The InChIKey is NHIVRQJDXGTWCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-3-4-5-6-9-12(2)18-14-11-8-7-10-13(14)15(16)17/h7-8,10-12H,3-6,9H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-octan-2-yl]oxybenzoyl chloride?
2-[(2S)-octan-2-yl]oxybenzoyl chloride has a molecular weight of 268.78 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-octan-2-yl]oxybenzoyl chloride is sourced from PubChem (CID 57274426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).