(E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene

C15H29Cl — CID 13191843

IUPAC(E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene
SMILESCC(C)CCC[C@@H](C)/C=C/C[C@@H](C)CCCl
InChIInChI=1S/C15H29Cl/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h6,9,13-15H,5,7-8,10-12H2,1-4H3/b9-6+/t14-,15-/m1/s1
InChIKeyTWOXHUDRZGECNN-VOTDVEDPSA-N
MW244.85 g/mol
LogP5.66
Rot. Bonds9

About (E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene

(E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene (PubChem CID 13191843) has the molecular formula C15H29Cl and a molecular weight of 244.85 g/mol. Its IUPAC name is (E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene.

Molecular Properties

Compound Name(E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene
PubChem CID13191843
Molecular FormulaC15H29Cl
Molecular Weight244.85 g/mol
Exact Mass244.20
IUPAC Name(E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene
SMILESCC(C)CCC[C@@H](C)/C=C/C[C@@H](C)CCCl
InChIInChI=1S/C15H29Cl/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h6,9,13-15H,5,7-8,10-12H2,1-4H3/b9-6+/t14-,15-/m1/s1
InChIKeyTWOXHUDRZGECNN-VOTDVEDPSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.85
LogP ≤ 55.66
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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Frequently Asked Questions

What is the IUPAC name of (E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene?
The IUPAC name of (E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene (CID 13191843) is (E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene.
What is the SMILES notation for (E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene?
The canonical SMILES for (E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene is CC(C)CCC[C@@H](C)/C=C/C[C@@H](C)CCCl.
What is the InChIKey of (E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene?
The InChIKey is TWOXHUDRZGECNN-VOTDVEDPSA-N. The full InChI is InChI=1S/C15H29Cl/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h6,9,13-15H,5,7-8,10-12H2,1-4H3/b9-6+/t14-,15-/m1/s1.
What are the key properties of (E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene?
(E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene has a molecular weight of 244.85 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,7R)-1-chloro-3,7,11-trimethyldodec-5-ene is sourced from PubChem (CID 13191843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).