1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride

C17H21ClO — CID 144508012

IUPAC1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride
SMILESCC1(C(=O)Cl)CCCC2(C)c3ccccc3CCC12
InChIInChI=1S/C17H21ClO/c1-16-10-5-11-17(2,15(18)19)14(16)9-8-12-6-3-4-7-13(12)16/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyHOYZMDVDRWOSAP-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.46
Rot. Bonds1

About 1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride

1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride (PubChem CID 144508012) has the molecular formula C17H21ClO and a molecular weight of 276.81 g/mol. Its IUPAC name is 1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride.

Molecular Properties

Compound Name1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride
PubChem CID144508012
Molecular FormulaC17H21ClO
Molecular Weight276.81 g/mol
Exact Mass276.13
IUPAC Name1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride
SMILESCC1(C(=O)Cl)CCCC2(C)c3ccccc3CCC12
InChIInChI=1S/C17H21ClO/c1-16-10-5-11-17(2,15(18)19)14(16)9-8-12-6-3-4-7-13(12)16/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyHOYZMDVDRWOSAP-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride?
The IUPAC name of 1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride (CID 144508012) is 1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride.
What is the SMILES notation for 1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride?
The canonical SMILES for 1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride is CC1(C(=O)Cl)CCCC2(C)c3ccccc3CCC12.
What is the InChIKey of 1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride?
The InChIKey is HOYZMDVDRWOSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO/c1-16-10-5-11-17(2,15(18)19)14(16)9-8-12-6-3-4-7-13(12)16/h3-4,6-7,14H,5,8-11H2,1-2H3.
What are the key properties of 1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride?
1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride has a molecular weight of 276.81 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride is sourced from PubChem (CID 144508012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).