(5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene

C10H17Cl — CID 146393008

IUPAC(5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene
SMILESC/C=C(\C)C(C)C(Cl)=C(C)C
InChIInChI=1S/C10H17Cl/c1-6-8(4)9(5)10(11)7(2)3/h6,9H,1-5H3/b8-6+
InChIKeyNENDOJZZMQVSPW-SOFGYWHQSA-N
MW172.70 g/mol
LogP4.12
Rot. Bonds2

About (5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene

(5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene (PubChem CID 146393008) has the molecular formula C10H17Cl and a molecular weight of 172.70 g/mol. Its IUPAC name is (5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene.

Molecular Properties

Compound Name(5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene
PubChem CID146393008
Molecular FormulaC10H17Cl
Molecular Weight172.70 g/mol
Exact Mass172.10
IUPAC Name(5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene
SMILESC/C=C(\C)C(C)C(Cl)=C(C)C
InChIInChI=1S/C10H17Cl/c1-6-8(4)9(5)10(11)7(2)3/h6,9H,1-5H3/b8-6+
InChIKeyNENDOJZZMQVSPW-SOFGYWHQSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.70
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene?
The IUPAC name of (5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene (CID 146393008) is (5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene.
What is the SMILES notation for (5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene?
The canonical SMILES for (5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene is C/C=C(\C)C(C)C(Cl)=C(C)C.
What is the InChIKey of (5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene?
The InChIKey is NENDOJZZMQVSPW-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H17Cl/c1-6-8(4)9(5)10(11)7(2)3/h6,9H,1-5H3/b8-6+.
What are the key properties of (5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene?
(5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene has a molecular weight of 172.70 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-chloro-2,4,5-trimethylhepta-2,5-diene is sourced from PubChem (CID 146393008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).