2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene

C13H22 — CID 91102055

IUPAC2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene
SMILESC=C(C)CC(C(=C)C)C(C)C(=C)C
InChIInChI=1S/C13H22/c1-9(2)8-13(11(5)6)12(7)10(3)4/h12-13H,1,3,5,8H2,2,4,6-7H3
InChIKeyVBBZYZQONHHCCW-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.36
Rot. Bonds5

About 2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene

2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene (PubChem CID 91102055) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene.

Molecular Properties

Compound Name2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene
PubChem CID91102055
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene
SMILESC=C(C)CC(C(=C)C)C(C)C(=C)C
InChIInChI=1S/C13H22/c1-9(2)8-13(11(5)6)12(7)10(3)4/h12-13H,1,3,5,8H2,2,4,6-7H3
InChIKeyVBBZYZQONHHCCW-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7,8-trimethyl-4,5-bis(prop-1-en-2-yl)non-1-ene
CID 123699260
CID 123438573
CID 123438573
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CID 143336990
(4S)-2,3,4-trimethylhex-1-ene
CID 169204479
N',2-dimethyl-3-(2-methylprop-2-enyl)butanediamide
CID 142005655
2-fluoro-4,7-dimethyl-5-(3-methylbut-1-en-2-yl)octa-1,7-diene
CID 175620074
3-(chloromethyl)-2,4-dimethylpent-1-ene
CID 169183451
(3S)-3,5-dimethylhex-5-en-2-one
CID 45085211
2,5-dimethylhex-5-en-3-amine
CID 79177176
(2S)-2,4-dimethylpent-4-ene-1-thiol
CID 89110247
4,4-dichloro-2,3-dimethylbut-1-ene
CID 142049943
N,5-dimethyl-4-propan-2-ylhex-5-en-2-imine
CID 174356407

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene?
The IUPAC name of 2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene (CID 91102055) is 2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene.
What is the SMILES notation for 2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene?
The canonical SMILES for 2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene is C=C(C)CC(C(=C)C)C(C)C(=C)C.
What is the InChIKey of 2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene?
The InChIKey is VBBZYZQONHHCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-9(2)8-13(11(5)6)12(7)10(3)4/h12-13H,1,3,5,8H2,2,4,6-7H3.
What are the key properties of 2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene?
2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene has a molecular weight of 178.32 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-4-prop-1-en-2-ylhepta-1,6-diene is sourced from PubChem (CID 91102055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).