[(E,3S)-3-methylundec-4-en-5-yl] acetate

C14H26O2 — CID 101430197

IUPAC[(E,3S)-3-methylundec-4-en-5-yl] acetate
SMILESCCCCCC/C(=C\[C@@H](C)CC)OC(C)=O
InChIInChI=1S/C14H26O2/c1-5-7-8-9-10-14(16-13(4)15)11-12(3)6-2/h11-12H,5-10H2,1-4H3/b14-11+/t12-/m0/s1
InChIKeyPKWZNCCPYTVHMQ-SEVUAYLXSA-N
MW226.36 g/mol
LogP4.45
Rot. Bonds8

About [(E,3S)-3-methylundec-4-en-5-yl] acetate

[(E,3S)-3-methylundec-4-en-5-yl] acetate (PubChem CID 101430197) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is [(E,3S)-3-methylundec-4-en-5-yl] acetate.

Molecular Properties

Compound Name[(E,3S)-3-methylundec-4-en-5-yl] acetate
PubChem CID101430197
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name[(E,3S)-3-methylundec-4-en-5-yl] acetate
SMILESCCCCCC/C(=C\[C@@H](C)CC)OC(C)=O
InChIInChI=1S/C14H26O2/c1-5-7-8-9-10-14(16-13(4)15)11-12(3)6-2/h11-12H,5-10H2,1-4H3/b14-11+/t12-/m0/s1
InChIKeyPKWZNCCPYTVHMQ-SEVUAYLXSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-iodotridec-1-en-2-yl acetate
CID 173001585
acetyl dodecanoate;azane
CID 174531393
dipotassium;acetyl octadecanoate;hydride
CID 174377662
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
acetic acid;octadecanoyl octadecanoate
CID 174501345
sodium;acetyl octanoate;cobalt;hydride
CID 174292734
acetyl 2-oxoundecanoate;zinc
CID 175267632
bis(N-ethyl-N-propan-2-ylpropan-2-amine);hexanoyl heptanoate
CID 87524334

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-3-methylundec-4-en-5-yl] acetate?
The IUPAC name of [(E,3S)-3-methylundec-4-en-5-yl] acetate (CID 101430197) is [(E,3S)-3-methylundec-4-en-5-yl] acetate.
What is the SMILES notation for [(E,3S)-3-methylundec-4-en-5-yl] acetate?
The canonical SMILES for [(E,3S)-3-methylundec-4-en-5-yl] acetate is CCCCCC/C(=C\[C@@H](C)CC)OC(C)=O.
What is the InChIKey of [(E,3S)-3-methylundec-4-en-5-yl] acetate?
The InChIKey is PKWZNCCPYTVHMQ-SEVUAYLXSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-7-8-9-10-14(16-13(4)15)11-12(3)6-2/h11-12H,5-10H2,1-4H3/b14-11+/t12-/m0/s1.
What are the key properties of [(E,3S)-3-methylundec-4-en-5-yl] acetate?
[(E,3S)-3-methylundec-4-en-5-yl] acetate has a molecular weight of 226.36 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-3-methylundec-4-en-5-yl] acetate is sourced from PubChem (CID 101430197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).