2-chloro-5-methylhexa-1,3-diene

C7H10Cl- — CID 91414508

IUPAC2-chloro-5-methylhexa-1,3-diene
SMILESC=C(Cl)C=C[C-](C)C
InChIInChI=1S/C7H10Cl/c1-6(2)4-5-7(3)8/h4-5H,3H2,1-2H3/q-1
InChIKeyDYUUYGMFFVPAKI-UHFFFAOYSA-N
MW129.61 g/mol
LogP2.91
Rot. Bonds2

About 2-chloro-5-methylhexa-1,3-diene

2-chloro-5-methylhexa-1,3-diene (PubChem CID 91414508) has the molecular formula C7H10Cl- and a molecular weight of 129.61 g/mol. Its IUPAC name is 2-chloro-5-methylhexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-5-methylhexa-1,3-diene
PubChem CID91414508
Molecular FormulaC7H10Cl-
Molecular Weight129.61 g/mol
Exact Mass129.05
IUPAC Name2-chloro-5-methylhexa-1,3-diene
SMILESC=C(Cl)C=C[C-](C)C
InChIInChI=1S/C7H10Cl/c1-6(2)4-5-7(3)8/h4-5H,3H2,1-2H3/q-1
InChIKeyDYUUYGMFFVPAKI-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.61
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E)-2,6-dichlorohepta-1,3,5-triene
CID 89197889
(3Z,5E)-2,6-dichloro-5-methylhepta-1,3,5-triene
CID 142010066
(3Z)-2-chloro-5-methylhexa-1,3-diene
CID 129234698
2-chloro-5-methylhepta-1,3,5-triene
CID 123971323
(3E)-2,5-dichlorohexa-1,3-diene
CID 102247590
(3Z)-2-chloro-5-methylhexa-1,3,5-triene;propane
CID 142924242
6-chlorohepta-2,4,6-trien-3-ylazanium
CID 163699739
2,6-dichloro-5-methylidenehepta-1,3,6-triene
CID 91115524
(3Z)-5-chlorohexa-1,3,5-trien-2-amine
CID 134351965
N-(3-chlorobuta-1,3-dienyl)ethanimine
CID 123742417
2-chloropenta-1,3-diene;pent-3-en-2-one
CID 163430879
(3Z)-2-chloro-5-methylhepta-1,3-diene
CID 87430188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylhexa-1,3-diene?
The IUPAC name of 2-chloro-5-methylhexa-1,3-diene (CID 91414508) is 2-chloro-5-methylhexa-1,3-diene.
What is the SMILES notation for 2-chloro-5-methylhexa-1,3-diene?
The canonical SMILES for 2-chloro-5-methylhexa-1,3-diene is C=C(Cl)C=C[C-](C)C.
What is the InChIKey of 2-chloro-5-methylhexa-1,3-diene?
The InChIKey is DYUUYGMFFVPAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl/c1-6(2)4-5-7(3)8/h4-5H,3H2,1-2H3/q-1.
What are the key properties of 2-chloro-5-methylhexa-1,3-diene?
2-chloro-5-methylhexa-1,3-diene has a molecular weight of 129.61 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylhexa-1,3-diene is sourced from PubChem (CID 91414508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).