9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane

C16H29Cl — CID 143318730

IUPAC9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane
SMILESCC.ClC1C2CCCCC2CC2CCCCC21
InChIInChI=1S/C14H23Cl.C2H6/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;1-2/h10-14H,1-9H2;1-2H3
InChIKeyULKSGODJGKBQAM-UHFFFAOYSA-N
MW256.86 g/mol
LogP5.64
Rot. Bonds

About 9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane

9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane (PubChem CID 143318730) has the molecular formula C16H29Cl and a molecular weight of 256.86 g/mol. Its IUPAC name is 9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane.

Molecular Properties

Compound Name9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane
PubChem CID143318730
Molecular FormulaC16H29Cl
Molecular Weight256.86 g/mol
Exact Mass256.20
IUPAC Name9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane
SMILESCC.ClC1C2CCCCC2CC2CCCCC21
InChIInChI=1S/C14H23Cl.C2H6/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;1-2/h10-14H,1-9H2;1-2H3
InChIKeyULKSGODJGKBQAM-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.86
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 21972
ethane;tricyclo[4.4.0.02,8]decane
CID 91556011
carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane
CID 162298653
(2S,7R)-tricyclo[6.1.1.02,7]decane
CID 15939125
2,2-dimethyl-3,3a,4,4a,4b,5,6,7,8,8a,9,9a,10,10a-tetradecahydro-1H-cyclopenta[b]fluorene
CID 123139653
(1R,6S)-bicyclo[4.1.0]heptane
CID 638054
tricyclo[4.4.0.02,8]decane
CID 585864
tetracyclo[6.6.2.22,7.19,14]nonadecane
CID 123381567
2-methyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 71773994
3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione
CID 129363438
(7S)-tricyclo[5.2.1.02,6]decane
CID 154529079
1,2,3,4-tetrachloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 57287780

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane?
The IUPAC name of 9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane (CID 143318730) is 9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane.
What is the SMILES notation for 9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane?
The canonical SMILES for 9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane is CC.ClC1C2CCCCC2CC2CCCCC21.
What is the InChIKey of 9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane?
The InChIKey is ULKSGODJGKBQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23Cl.C2H6/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;1-2/h10-14H,1-9H2;1-2H3.
What are the key properties of 9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane?
9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane has a molecular weight of 256.86 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane is sourced from PubChem (CID 143318730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).