acetic acid;[(Z)-hex-3-enyl] acetate

C10H18O4 — CID 87304527

IUPACacetic acid;[(Z)-hex-3-enyl] acetate
SMILESCC(=O)O.CC/C=C\CCOC(C)=O
InChIInChI=1S/C8H14O2.C2H4O2/c1-3-4-5-6-7-10-8(2)9;1-2(3)4/h4-5H,3,6-7H2,1-2H3;1H3,(H,3,4)/b5-4-;
InChIKeyHPVVCUQRSSRMEB-MKWAYWHRSA-N
MW202.25 g/mol
LogP2.00
Rot. Bonds4

About acetic acid;[(Z)-hex-3-enyl] acetate

acetic acid;[(Z)-hex-3-enyl] acetate (PubChem CID 87304527) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is acetic acid;[(Z)-hex-3-enyl] acetate.

Molecular Properties

Compound Nameacetic acid;[(Z)-hex-3-enyl] acetate
PubChem CID87304527
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nameacetic acid;[(Z)-hex-3-enyl] acetate
SMILESCC(=O)O.CC/C=C\CCOC(C)=O
InChIInChI=1S/C8H14O2.C2H4O2/c1-3-4-5-6-7-10-8(2)9;1-2(3)4/h4-5H,3,6-7H2,1-2H3;1H3,(H,3,4)/b5-4-;
InChIKeyHPVVCUQRSSRMEB-MKWAYWHRSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3Z,8Z)-tetradeca-3,8,11-trienyl] acetate
CID 150495020
[(Z)-hept-3-enyl] acetate;nona-2,6-dien-1-ol
CID 134303237
(E)-5-acetyloxypent-2-enoic acid
CID 19026157
[(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate
CID 162095329
[(Z)-tridec-10-enyl] acetate
CID 13086957
(E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid
CID 87622637
[(Z)-hex-3-enyl] 2-oxopropanoate
CID 5363291
[(E)-hex-3-enyl] carbonochloridate
CID 13308511
bis(hex-3-enyl) propanedioate
CID 54313444
acetic acid;(Z)-hex-3-ene
CID 87142970
[(3Z,14Z)-octadeca-3,14-dienyl] acetate
CID 5363264
[(8Z)-tetradeca-3,8-dienyl] acetate
CID 175829151

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(Z)-hex-3-enyl] acetate?
The IUPAC name of acetic acid;[(Z)-hex-3-enyl] acetate (CID 87304527) is acetic acid;[(Z)-hex-3-enyl] acetate.
What is the SMILES notation for acetic acid;[(Z)-hex-3-enyl] acetate?
The canonical SMILES for acetic acid;[(Z)-hex-3-enyl] acetate is CC(=O)O.CC/C=C\CCOC(C)=O.
What is the InChIKey of acetic acid;[(Z)-hex-3-enyl] acetate?
The InChIKey is HPVVCUQRSSRMEB-MKWAYWHRSA-N. The full InChI is InChI=1S/C8H14O2.C2H4O2/c1-3-4-5-6-7-10-8(2)9;1-2(3)4/h4-5H,3,6-7H2,1-2H3;1H3,(H,3,4)/b5-4-;.
What are the key properties of acetic acid;[(Z)-hex-3-enyl] acetate?
acetic acid;[(Z)-hex-3-enyl] acetate has a molecular weight of 202.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(Z)-hex-3-enyl] acetate is sourced from PubChem (CID 87304527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).