4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one

C15H20Cl2O2 — CID 58587155

IUPAC4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
SMILESC=C(C)C1CC2(CCl)C(CCl)CC=CC2C(=O)C1O
InChIInChI=1S/C15H20Cl2O2/c1-9(2)11-6-15(8-17)10(7-16)4-3-5-12(15)14(19)13(11)18/h3,5,10-13,18H,1,4,6-8H2,2H3
InChIKeyZDQHRKDKYSSZSF-UHFFFAOYSA-N
MW303.23 g/mol
LogP3.17
Rot. Bonds3

About 4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one

4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one (PubChem CID 58587155) has the molecular formula C15H20Cl2O2 and a molecular weight of 303.23 g/mol. Its IUPAC name is 4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
PubChem CID58587155
Molecular FormulaC15H20Cl2O2
Molecular Weight303.23 g/mol
Exact Mass302.08
IUPAC Name4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
SMILESC=C(C)C1CC2(CCl)C(CCl)CC=CC2C(=O)C1O
InChIInChI=1S/C15H20Cl2O2/c1-9(2)11-6-15(8-17)10(7-16)4-3-5-12(15)14(19)13(11)18/h3,5,10-13,18H,1,4,6-8H2,2H3
InChIKeyZDQHRKDKYSSZSF-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587067
1-imino-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-2-ol
CID 58587144
4a,5-dimethyl-3-prop-1-en-2-yl-2-sulfanyl-2,3,4,5,6,8a-hexahydronaphthalene-1-thione
CID 58587136
4,5-bis(prop-1-en-2-yl)cyclohexene
CID 168967391
4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 58587089
3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587109
2,6-diethylcyclohex-3-en-1-one
CID 141383982
trans-(1S,2R)-4,4-dimethyl-2-prop-1-en-2-ylcyclopentan-1-ol
CID 130927341
4,7,9-trimethyl-1-prop-1-en-2-ylspiro[4.5]dec-3-en-8-one
CID 154157892
1-(2-prop-1-en-2-ylcyclopropyl)propan-1-ol
CID 73094340
4-prop-1-en-2-ylcyclopent-2-en-1-one
CID 168900323
6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 71390243

Frequently Asked Questions

What is the IUPAC name of 4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The IUPAC name of 4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one (CID 58587155) is 4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for 4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The canonical SMILES for 4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one is C=C(C)C1CC2(CCl)C(CCl)CC=CC2C(=O)C1O.
What is the InChIKey of 4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The InChIKey is ZDQHRKDKYSSZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2O2/c1-9(2)11-6-15(8-17)10(7-16)4-3-5-12(15)14(19)13(11)18/h3,5,10-13,18H,1,4,6-8H2,2H3.
What are the key properties of 4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one has a molecular weight of 303.23 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-bis(chloromethyl)-2-hydroxy-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 58587155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).