2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol

C16H28O — CID 146682506

IUPAC2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol
SMILESCCC(C)(O)[C@H]1CC[C@H](C)[C@H]2CCC(C)=C[C@H]21
InChIInChI=1S/C16H28O/c1-5-16(4,17)15-9-7-12(3)13-8-6-11(2)10-14(13)15/h10,12-15,17H,5-9H2,1-4H3/t12-,13+,14+,15-,16?/m0/s1
InChIKeyPETFBVSHDPKCIW-JSKHOMAGSA-N
MW236.40 g/mol
LogP4.17
Rot. Bonds2

About 2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol

2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol (PubChem CID 146682506) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol.

Molecular Properties

Compound Name2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol
PubChem CID146682506
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol
SMILESCCC(C)(O)[C@H]1CC[C@H](C)[C@H]2CCC(C)=C[C@H]21
InChIInChI=1S/C16H28O/c1-5-16(4,17)15-9-7-12(3)13-8-6-11(2)10-14(13)15/h10,12-15,17H,5-9H2,1-4H3/t12-,13+,14+,15-,16?/m0/s1
InChIKeyPETFBVSHDPKCIW-JSKHOMAGSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol?
The IUPAC name of 2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol (CID 146682506) is 2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol.
What is the SMILES notation for 2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol?
The canonical SMILES for 2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol is CCC(C)(O)[C@H]1CC[C@H](C)[C@H]2CCC(C)=C[C@H]21.
What is the InChIKey of 2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol?
The InChIKey is PETFBVSHDPKCIW-JSKHOMAGSA-N. The full InChI is InChI=1S/C16H28O/c1-5-16(4,17)15-9-7-12(3)13-8-6-11(2)10-14(13)15/h10,12-15,17H,5-9H2,1-4H3/t12-,13+,14+,15-,16?/m0/s1.
What are the key properties of 2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol?
2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol has a molecular weight of 236.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]butan-2-ol is sourced from PubChem (CID 146682506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).