[(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate

C17H26O3 — CID 57413207

IUPAC[(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate
SMILESCCCCCCC[C@H](OC(C)=O)c1cccc(CO)c1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-11-17(20-14(2)19)16-10-8-9-15(12-16)13-18/h8-10,12,17-18H,3-7,11,13H2,1-2H3/t17-/m0/s1
InChIKeyKZTLTVABFNHKTH-KRWDZBQOSA-N
MW278.39 g/mol
LogP4.14
Rot. Bonds9

About [(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate

[(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate (PubChem CID 57413207) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate
PubChem CID57413207
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate
SMILESCCCCCCC[C@H](OC(C)=O)c1cccc(CO)c1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-11-17(20-14(2)19)16-10-8-9-15(12-16)13-18/h8-10,12,17-18H,3-7,11,13H2,1-2H3/t17-/m0/s1
InChIKeyKZTLTVABFNHKTH-KRWDZBQOSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-phenylpentyl] acetate
CID 12651064
bis(1-phenyloctyl) carbonate
CID 67179048
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
1-phenyloctyl propyl carbonate
CID 67180869
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042
1-phenylpentyl 2-octyldecanoate
CID 129279318
1-phenylpentyl 2-hexyloctanoate
CID 129279315
1-phenylpentyl 2-decyldodecanoate
CID 129279378
[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate
CID 23975112
1-phenylhexyl benzoate
CID 57263824
1-(3-methylphenyl)tridecyl N-(3-methoxypropyl)-N-methylcarbamate
CID 153057953

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate?
The IUPAC name of [(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate (CID 57413207) is [(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate.
What is the SMILES notation for [(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate?
The canonical SMILES for [(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate is CCCCCCC[C@H](OC(C)=O)c1cccc(CO)c1.
What is the InChIKey of [(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate?
The InChIKey is KZTLTVABFNHKTH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-4-5-6-7-11-17(20-14(2)19)16-10-8-9-15(12-16)13-18/h8-10,12,17-18H,3-7,11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of [(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate?
[(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate has a molecular weight of 278.39 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate is sourced from PubChem (CID 57413207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).