(E)-3,6-dimethylhept-2-enoic acid

C9H16O2 — CID 21291054

IUPAC(E)-3,6-dimethylhept-2-enoic acid
SMILESC/C(=C\C(=O)O)CCC(C)C
InChIInChI=1S/C9H16O2/c1-7(2)4-5-8(3)6-9(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)/b8-6+
InChIKeyDRMVBIAPSBLQKZ-SOFGYWHQSA-N
MW156.22 g/mol
LogP2.45
Rot. Bonds4

About (E)-3,6-dimethylhept-2-enoic acid

(E)-3,6-dimethylhept-2-enoic acid (PubChem CID 21291054) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-3,6-dimethylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-3,6-dimethylhept-2-enoic acid
PubChem CID21291054
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-3,6-dimethylhept-2-enoic acid
SMILESC/C(=C\C(=O)O)CCC(C)C
InChIInChI=1S/C9H16O2/c1-7(2)4-5-8(3)6-9(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)/b8-6+
InChIKeyDRMVBIAPSBLQKZ-SOFGYWHQSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,12-dimethyltridec-2-enoic acid
CID 54254777
germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196
CID 170924185
CID 170924185
lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide
CID 174970117
sodium;hydride;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;zinc;hydrofluoride
CID 174346153
3-methoxy-6-methylhept-2-enoic acid
CID 57199859
(E)-2-(4-methylpentyl)but-2-enedioic acid
CID 88826565
6-methyl-3-phenylhept-2-enoic acid
CID 123162067
(2Z,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 156580639
(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 15825764
(E)-3-methylpent-2-enoic acid
CID 5473433

Frequently Asked Questions

What is the IUPAC name of (E)-3,6-dimethylhept-2-enoic acid?
The IUPAC name of (E)-3,6-dimethylhept-2-enoic acid (CID 21291054) is (E)-3,6-dimethylhept-2-enoic acid.
What is the SMILES notation for (E)-3,6-dimethylhept-2-enoic acid?
The canonical SMILES for (E)-3,6-dimethylhept-2-enoic acid is C/C(=C\C(=O)O)CCC(C)C.
What is the InChIKey of (E)-3,6-dimethylhept-2-enoic acid?
The InChIKey is DRMVBIAPSBLQKZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)4-5-8(3)6-9(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)/b8-6+.
What are the key properties of (E)-3,6-dimethylhept-2-enoic acid?
(E)-3,6-dimethylhept-2-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,6-dimethylhept-2-enoic acid is sourced from PubChem (CID 21291054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).