2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene

C12H18 — CID 91175342

IUPAC2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene
SMILESC=C(C)C(=CC(C)=CC)C(=C)C
InChIInChI=1S/C12H18/c1-7-11(6)8-12(9(2)3)10(4)5/h7-8H,2,4H2,1,3,5-6H3
InChIKeyDLZCAEHYGBUWNJ-UHFFFAOYSA-N
MW162.28 g/mol
LogP4.03
Rot. Bonds3

About 2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene

2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene (PubChem CID 91175342) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene.

Molecular Properties

Compound Name2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene
PubChem CID91175342
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene
SMILESC=C(C)C(=CC(C)=CC)C(=C)C
InChIInChI=1S/C12H18/c1-7-11(6)8-12(9(2)3)10(4)5/h7-8H,2,4H2,1,3,5-6H3
InChIKeyDLZCAEHYGBUWNJ-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 54.03
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

(2Z,4Z,6Z)-3,6-dimethyl-4-prop-1-en-2-ylocta-2,4,6-triene
CID 144541052
(4E,6Z)-2,6-dimethyl-3-methylidene-4-prop-1-en-2-ylocta-1,4,6-triene
CID 153356652
(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-amine
CID 142809579
(3E,5Z)-3-fluoro-2,5-dimethylhepta-1,3,5-triene
CID 142210415
(4Z)-2-methyl-3-methylidene-4-prop-1-en-2-ylhexa-1,4-diene
CID 166480860
(2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid
CID 142310927
2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123631357
(E)-2-prop-1-en-2-ylbut-2-enoic acid
CID 89227365
(2E,4E)-2-fluoro-4-methylhexa-2,4-diene
CID 143698072
(2Z,4Z)-4-methylhexa-2,4-dien-2-amine
CID 126728104
(2Z,4Z,6Z)-3,4,6-trimethylocta-2,4,6-triene
CID 142039521
2-bromo-4-methylhexa-2,4-diene
CID 76702782

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene?
The IUPAC name of 2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene (CID 91175342) is 2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene.
What is the SMILES notation for 2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene?
The canonical SMILES for 2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene is C=C(C)C(=CC(C)=CC)C(=C)C.
What is the InChIKey of 2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene?
The InChIKey is DLZCAEHYGBUWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-7-11(6)8-12(9(2)3)10(4)5/h7-8H,2,4H2,1,3,5-6H3.
What are the key properties of 2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene?
2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene has a molecular weight of 162.28 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene is sourced from PubChem (CID 91175342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).