acetic acid;(3Z)-2-methylhepta-1,3-diene;propane

C13H26O2 — CID 145349004

IUPACacetic acid;(3Z)-2-methylhepta-1,3-diene;propane
SMILESC=C(C)/C=C\CCC.CC(=O)O.CCC
InChIInChI=1S/C8H14.C3H8.C2H4O2/c1-4-5-6-7-8(2)3;1-3-2;1-2(3)4/h6-7H,2,4-5H2,1,3H3;3H2,1-2H3;1H3,(H,3,4)/b7-6-;;
InChIKeyRBZKVZIVTLXHEA-AQTVDGORSA-N
MW214.35 g/mol
LogP4.43
Rot. Bonds3

About acetic acid;(3Z)-2-methylhepta-1,3-diene;propane

acetic acid;(3Z)-2-methylhepta-1,3-diene;propane (PubChem CID 145349004) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is acetic acid;(3Z)-2-methylhepta-1,3-diene;propane.

Molecular Properties

Compound Nameacetic acid;(3Z)-2-methylhepta-1,3-diene;propane
PubChem CID145349004
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nameacetic acid;(3Z)-2-methylhepta-1,3-diene;propane
SMILESC=C(C)/C=C\CCC.CC(=O)O.CCC
InChIInChI=1S/C8H14.C3H8.C2H4O2/c1-4-5-6-7-8(2)3;1-3-2;1-2(3)4/h6-7H,2,4-5H2,1,3H3;3H2,1-2H3;1H3,(H,3,4)/b7-6-;;
InChIKeyRBZKVZIVTLXHEA-AQTVDGORSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-2-methylhepta-1,3-diene
CID 12928201
2-methylhepta-1,3-diene
CID 54310621
(E)-hex-2-enoic acid
CID 5282707
docosakis(hex-2-enoic acid);phosphane
CID 174896095
2-methylhexa-1,3-diene;prop-2-enoic acid
CID 161153984
acetic acid;(E)-hex-2-ene
CID 174958018
hex-2-enamide;2-methylprop-2-enamide
CID 174909220
(4E,7E)-undeca-4,7-dien-6-one
CID 23366329
acetic acid;(Z)-hex-2-en-1-ol
CID 170839903
CID 158204021
CID 158204021
(Z)-oct-2-enoic acid
CID 5282713
(E)-pent-2-enoic acid
CID 638122

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3Z)-2-methylhepta-1,3-diene;propane?
The IUPAC name of acetic acid;(3Z)-2-methylhepta-1,3-diene;propane (CID 145349004) is acetic acid;(3Z)-2-methylhepta-1,3-diene;propane.
What is the SMILES notation for acetic acid;(3Z)-2-methylhepta-1,3-diene;propane?
The canonical SMILES for acetic acid;(3Z)-2-methylhepta-1,3-diene;propane is C=C(C)/C=C\CCC.CC(=O)O.CCC.
What is the InChIKey of acetic acid;(3Z)-2-methylhepta-1,3-diene;propane?
The InChIKey is RBZKVZIVTLXHEA-AQTVDGORSA-N. The full InChI is InChI=1S/C8H14.C3H8.C2H4O2/c1-4-5-6-7-8(2)3;1-3-2;1-2(3)4/h6-7H,2,4-5H2,1,3H3;3H2,1-2H3;1H3,(H,3,4)/b7-6-;;.
What are the key properties of acetic acid;(3Z)-2-methylhepta-1,3-diene;propane?
acetic acid;(3Z)-2-methylhepta-1,3-diene;propane has a molecular weight of 214.35 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3Z)-2-methylhepta-1,3-diene;propane is sourced from PubChem (CID 145349004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).