(1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene

C15H21Cl — CID 11031896

IUPAC(1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene
SMILESC=C(C)[C@@H]1CC=C(CCl)[C@@H]2CC=C(C)C[C@@H]12
InChIInChI=1S/C15H21Cl/c1-10(2)13-7-5-12(9-16)14-6-4-11(3)8-15(13)14/h4-5,13-15H,1,6-9H2,2-3H3/t13-,14-,15-/m0/s1
InChIKeyXKDUOOHXKFZSFW-KKUMJFAQSA-N
MW236.79 g/mol
LogP4.72
Rot. Bonds2

About (1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene

(1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene (PubChem CID 11031896) has the molecular formula C15H21Cl and a molecular weight of 236.79 g/mol. Its IUPAC name is (1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene.

Molecular Properties

Compound Name(1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene
PubChem CID11031896
Molecular FormulaC15H21Cl
Molecular Weight236.79 g/mol
Exact Mass236.13
IUPAC Name(1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene
SMILESC=C(C)[C@@H]1CC=C(CCl)[C@@H]2CC=C(C)C[C@@H]12
InChIInChI=1S/C15H21Cl/c1-10(2)13-7-5-12(9-16)14-6-4-11(3)8-15(13)14/h4-5,13-15H,1,6-9H2,2-3H3/t13-,14-,15-/m0/s1
InChIKeyXKDUOOHXKFZSFW-KKUMJFAQSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.79
LogP ≤ 54.72
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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6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene?
The IUPAC name of (1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene (CID 11031896) is (1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene.
What is the SMILES notation for (1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene?
The canonical SMILES for (1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene is C=C(C)[C@@H]1CC=C(CCl)[C@@H]2CC=C(C)C[C@@H]12.
What is the InChIKey of (1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene?
The InChIKey is XKDUOOHXKFZSFW-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H21Cl/c1-10(2)13-7-5-12(9-16)14-6-4-11(3)8-15(13)14/h4-5,13-15H,1,6-9H2,2-3H3/t13-,14-,15-/m0/s1.
What are the key properties of (1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene?
(1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene has a molecular weight of 236.79 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,8aS)-4-(chloromethyl)-7-methyl-1-prop-1-en-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene is sourced from PubChem (CID 11031896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).