2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene

C33H42 — CID 139862382

IUPAC2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
SMILESC=CCCc1ccc2cc(CCc3ccc(C4CCC(CCCCC)CC4)cc3)ccc2c1
InChIInChI=1S/C33H42/c1-3-5-7-9-26-12-18-30(19-13-26)31-20-14-27(15-21-31)10-11-29-17-23-32-24-28(8-6-4-2)16-22-33(32)25-29/h4,14-17,20-26,30H,2-3,5-13,18-19H2,1H3
InChIKeyYTMDQDNGILWVBE-UHFFFAOYSA-N
MW438.70 g/mol
LogP9.60
Rot. Bonds11

About 2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene

2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene (PubChem CID 139862382) has the molecular formula C33H42 and a molecular weight of 438.70 g/mol. Its IUPAC name is 2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene.

Molecular Properties

Compound Name2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
PubChem CID139862382
Molecular FormulaC33H42
Molecular Weight438.70 g/mol
Exact Mass438.33
IUPAC Name2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
SMILESC=CCCc1ccc2cc(CCc3ccc(C4CCC(CCCCC)CC4)cc3)ccc2c1
InChIInChI=1S/C33H42/c1-3-5-7-9-26-12-18-30(19-13-26)31-20-14-27(15-21-31)10-11-29-17-23-32-24-28(8-6-4-2)16-22-33(32)25-29/h4,14-17,20-26,30H,2-3,5-13,18-19H2,1H3
InChIKeyYTMDQDNGILWVBE-UHFFFAOYSA-N
XLogP9.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene
CID 139860728
2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene
CID 20807923
6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848065
2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837290
2-(4-but-3-enylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837107
1-fluoro-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]-2-prop-2-enoxynaphthalene
CID 139862174
6-but-3-enyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849823
2-(4-butylcyclohexyl)-6-propylnaphthalene
CID 20500444
(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809434
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
2-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-6-prop-2-enoxynaphthalene
CID 139863023

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene?
The IUPAC name of 2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene (CID 139862382) is 2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene.
What is the SMILES notation for 2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene?
The canonical SMILES for 2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene is C=CCCc1ccc2cc(CCc3ccc(C4CCC(CCCCC)CC4)cc3)ccc2c1.
What is the InChIKey of 2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene?
The InChIKey is YTMDQDNGILWVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42/c1-3-5-7-9-26-12-18-30(19-13-26)31-20-14-27(15-21-31)10-11-29-17-23-32-24-28(8-6-4-2)16-22-33(32)25-29/h4,14-17,20-26,30H,2-3,5-13,18-19H2,1H3.
What are the key properties of 2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene?
2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene has a molecular weight of 438.70 g/mol, XLogP of 9.60, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139862382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).