(3Z)-1-butyl-4-methylidene-3-nonylideneazepane

C20H37N — CID 10565537

IUPAC(3Z)-1-butyl-4-methylidene-3-nonylideneazepane
SMILESC=C1CCCN(CCCC)C/C1=C\CCCCCCCC
InChIInChI=1S/C20H37N/c1-4-6-8-9-10-11-12-15-20-18-21(16-7-5-2)17-13-14-19(20)3/h15H,3-14,16-18H2,1-2H3/b20-15+
InChIKeyIJWQSRKTMYKVHG-HMMYKYKNSA-N
MW291.52 g/mol
LogP6.12
Rot. Bonds10

About (3Z)-1-butyl-4-methylidene-3-nonylideneazepane

(3Z)-1-butyl-4-methylidene-3-nonylideneazepane (PubChem CID 10565537) has the molecular formula C20H37N and a molecular weight of 291.52 g/mol. Its IUPAC name is (3Z)-1-butyl-4-methylidene-3-nonylideneazepane.

Molecular Properties

Compound Name(3Z)-1-butyl-4-methylidene-3-nonylideneazepane
PubChem CID10565537
Molecular FormulaC20H37N
Molecular Weight291.52 g/mol
Exact Mass291.29
IUPAC Name(3Z)-1-butyl-4-methylidene-3-nonylideneazepane
SMILESC=C1CCCN(CCCC)C/C1=C\CCCCCCCC
InChIInChI=1S/C20H37N/c1-4-6-8-9-10-11-12-15-20-18-21(16-7-5-2)17-13-14-19(20)3/h15H,3-14,16-18H2,1-2H3/b20-15+
InChIKeyIJWQSRKTMYKVHG-HMMYKYKNSA-N
XLogP6.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-hexylidenepyrrolidine;hydrofluoride
CID 175874540
2-heptylidene-1-propylpyrrolidine
CID 175874608
1-octylpiperidin-3-one;1-octylpiperidin-4-one
CID 68829117
1-butylpiperidine;hexane;1-hexylpiperidine
CID 156727490
1-heptylazetidine
CID 134402356
N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine
CID 74329273
(2E)-2-octylidenecyclohexan-1-one
CID 6441359
(2Z)-2-octylidenecyclopentan-1-one
CID 87161532
(2Z)-2-heptylidenecyclopentan-1-one
CID 56924121
decylidenecyclobutane
CID 15365573
dodecylidenecyclobutane
CID 176570971
1-octylazonane
CID 20533821

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-butyl-4-methylidene-3-nonylideneazepane?
The IUPAC name of (3Z)-1-butyl-4-methylidene-3-nonylideneazepane (CID 10565537) is (3Z)-1-butyl-4-methylidene-3-nonylideneazepane.
What is the SMILES notation for (3Z)-1-butyl-4-methylidene-3-nonylideneazepane?
The canonical SMILES for (3Z)-1-butyl-4-methylidene-3-nonylideneazepane is C=C1CCCN(CCCC)C/C1=C\CCCCCCCC.
What is the InChIKey of (3Z)-1-butyl-4-methylidene-3-nonylideneazepane?
The InChIKey is IJWQSRKTMYKVHG-HMMYKYKNSA-N. The full InChI is InChI=1S/C20H37N/c1-4-6-8-9-10-11-12-15-20-18-21(16-7-5-2)17-13-14-19(20)3/h15H,3-14,16-18H2,1-2H3/b20-15+.
What are the key properties of (3Z)-1-butyl-4-methylidene-3-nonylideneazepane?
(3Z)-1-butyl-4-methylidene-3-nonylideneazepane has a molecular weight of 291.52 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-butyl-4-methylidene-3-nonylideneazepane is sourced from PubChem (CID 10565537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).