1,2,3,4,4a,4b,5,6-octahydrophenanthrene

C14H18 — CID 22045222

IUPAC1,2,3,4,4a,4b,5,6-octahydrophenanthrene
SMILESC1=CC2=CC=C3CCCCC3C2CC1
InChIInChI=1S/C14H18/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1,5,9-10,13-14H,2-4,6-8H2
InChIKeyPJDWNSYGMXODTB-UHFFFAOYSA-N
MW186.30 g/mol
LogP4.01
Rot. Bonds

About 1,2,3,4,4a,4b,5,6-octahydrophenanthrene

1,2,3,4,4a,4b,5,6-octahydrophenanthrene (PubChem CID 22045222) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is 1,2,3,4,4a,4b,5,6-octahydrophenanthrene.

Molecular Properties

Compound Name1,2,3,4,4a,4b,5,6-octahydrophenanthrene
PubChem CID22045222
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name1,2,3,4,4a,4b,5,6-octahydrophenanthrene
SMILESC1=CC2=CC=C3CCCCC3C2CC1
InChIInChI=1S/C14H18/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1,5,9-10,13-14H,2-4,6-8H2
InChIKeyPJDWNSYGMXODTB-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Beta-Phellandrene
CID 11142
delta-Cadinene
CID 441005
Germacrene D
CID 5317570
Alpha-muurolene, (-)-
CID 12306047
(-)-beta-Phellandrene
CID 443161
Sesquiphellandrene
CID 519764
d-beta-Phellandrene
CID 442484
(1E,6E)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene
CID 6436582
(-)-delta-Cadinene
CID 12306055
1,2,4a,5,6,8a-Hexahydro-4,7-dimethyl-1-(1-methylethyl)naphthalene
CID 101708
1-epi-Bicyclosesquiphellandrene
CID 521496
alpha-Cadinene, (+)-
CID 12306048

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,4b,5,6-octahydrophenanthrene?
The IUPAC name of 1,2,3,4,4a,4b,5,6-octahydrophenanthrene (CID 22045222) is 1,2,3,4,4a,4b,5,6-octahydrophenanthrene.
What is the SMILES notation for 1,2,3,4,4a,4b,5,6-octahydrophenanthrene?
The canonical SMILES for 1,2,3,4,4a,4b,5,6-octahydrophenanthrene is C1=CC2=CC=C3CCCCC3C2CC1.
What is the InChIKey of 1,2,3,4,4a,4b,5,6-octahydrophenanthrene?
The InChIKey is PJDWNSYGMXODTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1,5,9-10,13-14H,2-4,6-8H2.
What are the key properties of 1,2,3,4,4a,4b,5,6-octahydrophenanthrene?
1,2,3,4,4a,4b,5,6-octahydrophenanthrene has a molecular weight of 186.30 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,4b,5,6-octahydrophenanthrene is sourced from PubChem (CID 22045222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).