5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol

C26H47NO3 — CID 91242739

IUPAC5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol
SMILESC=CC(CNC(CC1CCCCC1=CC(CCCC1CC1)C(O)O)C(C)O)C(C)C
InChIInChI=1S/C26H47NO3/c1-5-21(18(2)3)17-27-25(19(4)28)16-23-11-7-6-10-22(23)15-24(26(29)30)12-8-9-20-13-14-20/h5,15,18-21,23-30H,1,6-14,16-17H2,2-4H3
InChIKeyYPPWNVVMRUYEOL-UHFFFAOYSA-N
MW421.67 g/mol
LogP4.80
Rot. Bonds14

About 5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol

5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol (PubChem CID 91242739) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol.

Molecular Properties

Compound Name5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol
PubChem CID91242739
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Name5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol
SMILESC=CC(CNC(CC1CCCCC1=CC(CCCC1CC1)C(O)O)C(C)O)C(C)C
InChIInChI=1S/C26H47NO3/c1-5-21(18(2)3)17-27-25(19(4)28)16-23-11-7-6-10-22(23)15-24(26(29)30)12-8-9-20-13-14-20/h5,15,18-21,23-30H,1,6-14,16-17H2,2-4H3
InChIKeyYPPWNVVMRUYEOL-UHFFFAOYSA-N
XLogP4.80
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.67
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(Cyclopropylmethylamino)cyclohexyl]-2-methyl-3-propylhept-5-en-1-ol
CID 91017496
2-(butan-2-ylamino)-1-[(1Z)-cyclononen-1-yl]-4,5-dimethylnonan-3-ol
CID 134389538
1-[6-[1-[2,6-Di(propan-2-yl)cyclohex-2-en-1-yl]propan-2-yl]piperidin-2-yl]ethanol
CID 142043044
[1-[(4-Cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol
CID 142141633
2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol
CID 142163734

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol?
The IUPAC name of 5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol (CID 91242739) is 5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol.
What is the SMILES notation for 5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol?
The canonical SMILES for 5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol is C=CC(CNC(CC1CCCCC1=CC(CCCC1CC1)C(O)O)C(C)O)C(C)C.
What is the InChIKey of 5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol?
The InChIKey is YPPWNVVMRUYEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO3/c1-5-21(18(2)3)17-27-25(19(4)28)16-23-11-7-6-10-22(23)15-24(26(29)30)12-8-9-20-13-14-20/h5,15,18-21,23-30H,1,6-14,16-17H2,2-4H3.
What are the key properties of 5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol?
5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol has a molecular weight of 421.67 g/mol, XLogP of 4.80, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol is sourced from PubChem (CID 91242739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).