(3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene

C12H20 — CID 153392507

IUPAC(3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene
SMILESC=CC(=C/C)/C=C(\C)C(C)(C)C
InChIInChI=1S/C12H20/c1-7-11(8-2)9-10(3)12(4,5)6/h7-9H,1H2,2-6H3/b10-9+,11-8-
InChIKeyVKZOXHZTSZXFRS-PGGWCAKNSA-N
MW164.29 g/mol
LogP4.11
Rot. Bonds2

About (3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene

(3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene (PubChem CID 153392507) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is (3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene.

Molecular Properties

Compound Name(3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene
PubChem CID153392507
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name(3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene
SMILESC=CC(=C/C)/C=C(\C)C(C)(C)C
InChIInChI=1S/C12H20/c1-7-11(8-2)9-10(3)12(4,5)6/h7-9H,1H2,2-6H3/b10-9+,11-8-
InChIKeyVKZOXHZTSZXFRS-PGGWCAKNSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethene;(2E,4E)-4-ethenylhexa-2,4-dien-2-amine
CID 142131627
(2E,4E)-5,6,6-trimethylhepta-2,4-dien-3-amine
CID 134214023
(3E,5Z)-5-ethenylhepta-1,3,5-triene-2,3-diamine
CID 163766280
N-[(E)-2,3,3-trimethylbut-1-enyl]but-3-en-2-imine
CID 134253328
(2Z,4Z)-4-ethenylhexa-2,4-diene-1,2-diamine
CID 146360770
prop-2-enyl 3,4,4-trimethylpent-2-enoate
CID 123572004
N,4,5,5-tetramethylhex-3-en-2-imine
CID 123473117
(3Z,5Z)-5-ethenyl-2-methylhepta-1,3,5-triene
CID 142327747
N,2,2,5,6,6-hexamethylhept-4-en-3-imine
CID 123161539
N'-[(2E)-5,6,6-trimethylhepta-2,4-dien-3-yl]methanimidamide
CID 90684755
(6E,7E)-6-(2,2-dimethylpentan-3-ylidene)-2,8,9,9-tetramethyldeca-1,7-diene
CID 166123890
3,4-dimethylpenta-1,3-diene
CID 6713443

Frequently Asked Questions

What is the IUPAC name of (3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene?
The IUPAC name of (3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene (CID 153392507) is (3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene.
What is the SMILES notation for (3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene?
The canonical SMILES for (3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene is C=CC(=C/C)/C=C(\C)C(C)(C)C.
What is the InChIKey of (3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene?
The InChIKey is VKZOXHZTSZXFRS-PGGWCAKNSA-N. The full InChI is InChI=1S/C12H20/c1-7-11(8-2)9-10(3)12(4,5)6/h7-9H,1H2,2-6H3/b10-9+,11-8-.
What are the key properties of (3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene?
(3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene has a molecular weight of 164.29 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E)-3-ethylidene-5,6,6-trimethylhepta-1,4-diene is sourced from PubChem (CID 153392507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).