(1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol

C12H20O — CID 140538313

IUPAC(1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol
SMILESCC[C@H](O)C1C=C(C)C=CC1(C)C
InChIInChI=1S/C12H20O/c1-5-11(13)10-8-9(2)6-7-12(10,3)4/h6-8,10-11,13H,5H2,1-4H3/t10?,11-/m0/s1
InChIKeyZFTWPCOHWOJIMF-DTIOYNMSSA-N
MW180.29 g/mol
LogP2.92
Rot. Bonds2

About (1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol

(1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol (PubChem CID 140538313) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol
PubChem CID140538313
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol
SMILESCC[C@H](O)C1C=C(C)C=CC1(C)C
InChIInChI=1S/C12H20O/c1-5-11(13)10-8-9(2)6-7-12(10,3)4/h6-8,10-11,13H,5H2,1-4H3/t10?,11-/m0/s1
InChIKeyZFTWPCOHWOJIMF-DTIOYNMSSA-N
XLogP2.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol?
The IUPAC name of (1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol (CID 140538313) is (1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol.
What is the SMILES notation for (1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol?
The canonical SMILES for (1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol is CC[C@H](O)C1C=C(C)C=CC1(C)C.
What is the InChIKey of (1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol?
The InChIKey is ZFTWPCOHWOJIMF-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H20O/c1-5-11(13)10-8-9(2)6-7-12(10,3)4/h6-8,10-11,13H,5H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of (1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol?
(1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol has a molecular weight of 180.29 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,6,6-trimethylcyclohexa-2,4-dien-1-yl)propan-1-ol is sourced from PubChem (CID 140538313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).