2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid

C16H27NO4 — CID 66782617

IUPAC2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid
SMILESC=CCCCCCOC(=O)NC(C(=O)O)C1CCCCC1
InChIInChI=1S/C16H27NO4/c1-2-3-4-5-9-12-21-16(20)17-14(15(18)19)13-10-7-6-8-11-13/h2,13-14H,1,3-12H2,(H,17,20)(H,18,19)
InChIKeyDAVHCOGLHDMONO-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.49
Rot. Bonds9

About 2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid

2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid (PubChem CID 66782617) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid
PubChem CID66782617
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid
SMILESC=CCCCCCOC(=O)NC(C(=O)O)C1CCCCC1
InChIInChI=1S/C16H27NO4/c1-2-3-4-5-9-12-21-16(20)17-14(15(18)19)13-10-7-6-8-11-13/h2,13-14H,1,3-12H2,(H,17,20)(H,18,19)
InChIKeyDAVHCOGLHDMONO-UHFFFAOYSA-N
XLogP3.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclohexyl-2-(hex-5-enoxycarbonylamino)acetic acid
CID 66781911
heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734178
pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734175
(2S)-2-cyclopentyl-2-[[(1R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid
CID 118983364
(2S)-2-cyclohexyl-2-[[(2R)-2-methylpent-4-enoxy]carbonylamino]acetic acid
CID 59279898
2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid
CID 59617538
(2S)-2-cyclopentyl-2-(2-methylpent-4-enoxycarbonylamino)acetic acid
CID 59584889
dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate
CID 91732540
(2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid
CID 68664954
(2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid
CID 66828478
2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 75113125
decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736837

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid?
The IUPAC name of 2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid (CID 66782617) is 2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid?
The canonical SMILES for 2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid is C=CCCCCCOC(=O)NC(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid?
The InChIKey is DAVHCOGLHDMONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-2-3-4-5-9-12-21-16(20)17-14(15(18)19)13-10-7-6-8-11-13/h2,13-14H,1,3-12H2,(H,17,20)(H,18,19).
What are the key properties of 2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid?
2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid has a molecular weight of 297.40 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid is sourced from PubChem (CID 66782617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).