(5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene

C10H17Cl — CID 14550400

IUPAC(5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene
SMILESC=CC(C)(C)C/C(C)=C/CCl
InChIInChI=1S/C10H17Cl/c1-5-10(3,4)8-9(2)6-7-11/h5-6H,1,7-8H2,2-4H3/b9-6+
InChIKeyKFAMRERRTWCPBL-RMKNXTFCSA-N
MW172.70 g/mol
LogP3.77
Rot. Bonds4

About (5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene

(5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene (PubChem CID 14550400) has the molecular formula C10H17Cl and a molecular weight of 172.70 g/mol. Its IUPAC name is (5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene.

Molecular Properties

Compound Name(5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene
PubChem CID14550400
Molecular FormulaC10H17Cl
Molecular Weight172.70 g/mol
Exact Mass172.10
IUPAC Name(5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene
SMILESC=CC(C)(C)C/C(C)=C/CCl
InChIInChI=1S/C10H17Cl/c1-5-10(3,4)8-9(2)6-7-11/h5-6H,1,7-8H2,2-4H3/b9-6+
InChIKeyKFAMRERRTWCPBL-RMKNXTFCSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.70
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 6372219
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CID 6003397
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Neryl chloride
CID 5874259
1-Chloro-3,7-dimethyl-octa-2,6-diene
CID 99106
2-Octene, 1-chloro-5,5,7,7-tetramethyl-
CID 5462856
1-Chloro-4-methyl-3-propan-2-ylpent-2-ene
CID 14510620
(1E)-1-chloro-4,8-dimethylnona-1,7-diene
CID 138971565
1-Chloro-3,7,11-trimethyldodeca-2,6,10-triene
CID 4073409
1,6-Octadiene, 3,3,7-trimethyl-
CID 10986446
CID 85438194
CID 85438194
(e)-Farnesyl chloride
CID 129866355

Frequently Asked Questions

What is the IUPAC name of (5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene?
The IUPAC name of (5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene (CID 14550400) is (5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene.
What is the SMILES notation for (5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene?
The canonical SMILES for (5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene is C=CC(C)(C)C/C(C)=C/CCl.
What is the InChIKey of (5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene?
The InChIKey is KFAMRERRTWCPBL-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H17Cl/c1-5-10(3,4)8-9(2)6-7-11/h5-6H,1,7-8H2,2-4H3/b9-6+.
What are the key properties of (5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene?
(5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene has a molecular weight of 172.70 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7-chloro-3,3,5-trimethylhepta-1,5-diene is sourced from PubChem (CID 14550400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).