(4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde

C15H18O2 — CID 10799480

IUPAC(4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde
SMILESC=C(C#CC=C(C)C)[C@H]1CC=C(C=O)C[C@@H]1O
InChIInChI=1S/C15H18O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h5,7,10,14-15,17H,3,8-9H2,1-2H3/t14-,15+/m1/s1
InChIKeyJCCZAMSVRSKGTD-CABCVRRESA-N
MW230.31 g/mol
LogP2.41
Rot. Bonds2

About (4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde

(4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde (PubChem CID 10799480) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde
PubChem CID10799480
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde
SMILESC=C(C#CC=C(C)C)[C@H]1CC=C(C=O)C[C@@H]1O
InChIInChI=1S/C15H18O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h5,7,10,14-15,17H,3,8-9H2,1-2H3/t14-,15+/m1/s1
InChIKeyJCCZAMSVRSKGTD-CABCVRRESA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde?
The IUPAC name of (4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde (CID 10799480) is (4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde?
The canonical SMILES for (4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde is C=C(C#CC=C(C)C)[C@H]1CC=C(C=O)C[C@@H]1O.
What is the InChIKey of (4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde?
The InChIKey is JCCZAMSVRSKGTD-CABCVRRESA-N. The full InChI is InChI=1S/C15H18O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h5,7,10,14-15,17H,3,8-9H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde?
(4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde has a molecular weight of 230.31 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-hydroxy-4-(6-methylhepta-1,5-dien-3-yn-2-yl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 10799480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).