4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane

C37H56O2 — CID 143761528

IUPAC4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane
SMILESC=Cc1ccc(C=O)cc1.CCCCC[C@H](C)CC.COC1CCCC(Cc2ccc3c(c2)CC[C@H](C)C3)C1
InChIInChI=1S/C19H28O.C9H8O.C9H20/c1-14-6-8-18-12-16(7-9-17(18)10-14)11-15-4-3-5-19(13-15)20-2;1-2-8-3-5-9(7-10)6-4-8;1-4-6-7-8-9(3)5-2/h7,9,12,14-15,19H,3-6,8,10-11,13H2,1-2H3;2-7H,1H2;9H,4-8H2,1-3H3/t14-,15?,19?;;9-/m0.1/s1
InChIKeyXWLVZQNLBBHBJH-GLVNLSKPSA-N
MW532.85 g/mol
LogP10.31
Rot. Bonds10

About 4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane

4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane (PubChem CID 143761528) has the molecular formula C37H56O2 and a molecular weight of 532.85 g/mol. Its IUPAC name is 4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane.

Molecular Properties

Compound Name4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane
PubChem CID143761528
Molecular FormulaC37H56O2
Molecular Weight532.85 g/mol
Exact Mass532.43
IUPAC Name4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane
SMILESC=Cc1ccc(C=O)cc1.CCCCC[C@H](C)CC.COC1CCCC(Cc2ccc3c(c2)CC[C@H](C)C3)C1
InChIInChI=1S/C19H28O.C9H8O.C9H20/c1-14-6-8-18-12-16(7-9-17(18)10-14)11-15-4-3-5-19(13-15)20-2;1-2-8-3-5-9(7-10)6-4-8;1-4-6-7-8-9(3)5-2/h7,9,12,14-15,19H,3-6,8,10-11,13H2,1-2H3;2-7H,1H2;9H,4-8H2,1-3H3/t14-,15?,19?;;9-/m0.1/s1
InChIKeyXWLVZQNLBBHBJH-GLVNLSKPSA-N
XLogP10.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.85
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane?
The IUPAC name of 4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane (CID 143761528) is 4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane.
What is the SMILES notation for 4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane?
The canonical SMILES for 4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane is C=Cc1ccc(C=O)cc1.CCCCC[C@H](C)CC.COC1CCCC(Cc2ccc3c(c2)CC[C@H](C)C3)C1.
What is the InChIKey of 4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane?
The InChIKey is XWLVZQNLBBHBJH-GLVNLSKPSA-N. The full InChI is InChI=1S/C19H28O.C9H8O.C9H20/c1-14-6-8-18-12-16(7-9-17(18)10-14)11-15-4-3-5-19(13-15)20-2;1-2-8-3-5-9(7-10)6-4-8;1-4-6-7-8-9(3)5-2/h7,9,12,14-15,19H,3-6,8,10-11,13H2,1-2H3;2-7H,1H2;9H,4-8H2,1-3H3/t14-,15?,19?;;9-/m0.1/s1.
What are the key properties of 4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane?
4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane has a molecular weight of 532.85 g/mol, XLogP of 10.31, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylbenzaldehyde;(2S)-6-[(3-methoxycyclohexyl)methyl]-2-methyl-1,2,3,4-tetrahydronaphthalene;(3R)-3-methyloctane is sourced from PubChem (CID 143761528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).