1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol

C16H28O — CID 135055154

IUPAC1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol
SMILESCCCCCC1=C[C@H]2CCC[C@H]2[C@@H]1C(O)CC
InChIInChI=1S/C16H28O/c1-3-5-6-8-13-11-12-9-7-10-14(12)16(13)15(17)4-2/h11-12,14-17H,3-10H2,1-2H3/t12-,14-,15?,16-/m1/s1
InChIKeyNMMZOLLAYIFKDV-FZLHRTGXSA-N
MW236.40 g/mol
LogP4.31
Rot. Bonds6

About 1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol

1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol (PubChem CID 135055154) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol
PubChem CID135055154
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol
SMILESCCCCCC1=C[C@H]2CCC[C@H]2[C@@H]1C(O)CC
InChIInChI=1S/C16H28O/c1-3-5-6-8-13-11-12-9-7-10-14(12)16(13)15(17)4-2/h11-12,14-17H,3-10H2,1-2H3/t12-,14-,15?,16-/m1/s1
InChIKeyNMMZOLLAYIFKDV-FZLHRTGXSA-N
XLogP4.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol with MolForge

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Related Compounds

7-butyltricyclo[4.2.2.02,5]dec-7-ene
CID 561940
(1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 101071845
(1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 51015582
1-(7-bicyclo[4.1.0]heptanyl)hexan-1-ol
CID 115784454
1-(7-bicyclo[4.1.0]heptanyl)undecan-1-ol
CID 115789193
1-(2-methylcyclopentyl)heptan-1-ol
CID 15118791
1-[(1R,2R)-2-methylcyclopentyl]pentan-1-ol
CID 102037625
1,3-dihexylcyclopropene
CID 22621674
trans-(1S,2R)-2-[(3S)-octan-3-yl]cyclopentan-1-ol
CID 101119918
1-[3-(1-hydroxypropyl)cyclohexyl]ethane-1,2-diol
CID 58100174
(2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 134939578
2-nonylbicyclo[2.2.1]hepta-2,5-diene
CID 54345290

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol?
The IUPAC name of 1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol (CID 135055154) is 1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol.
What is the SMILES notation for 1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol?
The canonical SMILES for 1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol is CCCCCC1=C[C@H]2CCC[C@H]2[C@@H]1C(O)CC.
What is the InChIKey of 1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol?
The InChIKey is NMMZOLLAYIFKDV-FZLHRTGXSA-N. The full InChI is InChI=1S/C16H28O/c1-3-5-6-8-13-11-12-9-7-10-14(12)16(13)15(17)4-2/h11-12,14-17H,3-10H2,1-2H3/t12-,14-,15?,16-/m1/s1.
What are the key properties of 1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol?
1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol has a molecular weight of 236.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol is sourced from PubChem (CID 135055154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).